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SMILES: CCc1cc(Cl)c(OC)c(c1)N1CCN(C[C@H](O)CCNC(=O)c2cc3ccccc3[nH]2)CC1

InChI Key: InChIKey=NRSBRNRWCATXOT-HXUWFJFHSA-N

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 18 hits for monomerid = 50530562   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
D(3) dopamine receptor


(Homo sapiens (Human))		US11337971, Compound (R)-29
PNG
(CHEMBL4555827)
Show SMILES CCc1cc(Cl)c(OC)c(c1)N1CCN(C[C@H](O)CCNC(=O)c2cc3ccccc3[nH]2)CC1 |r|
Show InChI InChI=1S/C26H33ClN4O3/c1-3-18-14-21(27)25(34-2)24(15-18)31-12-10-30(11-13-31)17-20(32)8-9-28-26(33)23-16-19-6-4-5-7-22(19)29-23/h4-7,14-16,20,29,32H,3,8-13,17H2,1-2H3,(H,28,33)/t20-/m1/s1
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 5.97n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))		US11337971, Compound (R)-29
PNG
(CHEMBL4555827)
Show SMILES CCc1cc(Cl)c(OC)c(c1)N1CCN(C[C@H](O)CCNC(=O)c2cc3ccccc3[nH]2)CC1 |r|
Show InChI InChI=1S/C26H33ClN4O3/c1-3-18-14-21(27)25(34-2)24(15-18)31-12-10-30(11-13-31)17-20(32)8-9-28-26(33)23-16-19-6-4-5-7-22(19)29-23/h4-7,14-16,20,29,32H,3,8-13,17H2,1-2H3,(H,28,33)/t20-/m1/s1
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 7.40n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))		BDBM50530562
PNG
(CHEMBL4555827)
Show SMILES CCc1cc(Cl)c(OC)c(c1)N1CCN(C[C@H](O)CCNC(=O)c2cc3ccccc3[nH]2)CC1 |r|
Show InChI InChI=1S/C26H33ClN4O3/c1-3-18-14-21(27)25(34-2)24(15-18)31-12-10-30(11-13-31)17-20(32)8-9-28-26(33)23-16-19-6-4-5-7-22(19)29-23/h4-7,14-16,20,29,32H,3,8-13,17H2,1-2H3,(H,28,33)/t20-/m1/s1
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 7.40n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting meth...

J Med Chem 62: 9061-9077 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00607
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))		BDBM50530562
PNG
(CHEMBL4555827)
Show SMILES CCc1cc(Cl)c(OC)c(c1)N1CCN(C[C@H](O)CCNC(=O)c2cc3ccccc3[nH]2)CC1 |r|
Show InChI InChI=1S/C26H33ClN4O3/c1-3-18-14-21(27)25(34-2)24(15-18)31-12-10-30(11-13-31)17-20(32)8-9-28-26(33)23-16-19-6-4-5-7-22(19)29-23/h4-7,14-16,20,29,32H,3,8-13,17H2,1-2H3,(H,28,33)/t20-/m1/s1
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 7.40n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting meth...

J Med Chem 62: 9061-9077 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00607
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50530562
PNG
(CHEMBL4555827)
Show SMILES CCc1cc(Cl)c(OC)c(c1)N1CCN(C[C@H](O)CCNC(=O)c2cc3ccccc3[nH]2)CC1 |r|
Show InChI InChI=1S/C26H33ClN4O3/c1-3-18-14-21(27)25(34-2)24(15-18)31-12-10-30(11-13-31)17-20(32)8-9-28-26(33)23-16-19-6-4-5-7-22(19)29-23/h4-7,14-16,20,29,32H,3,8-13,17H2,1-2H3,(H,28,33)/t20-/m1/s1
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 1.26E+3n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [125I] DOI from 5HT2C receptor (unknown origin)

J Med Chem 62: 9061-9077 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00607
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50530562
PNG
(CHEMBL4555827)
Show SMILES CCc1cc(Cl)c(OC)c(c1)N1CCN(C[C@H](O)CCNC(=O)c2cc3ccccc3[nH]2)CC1 |r|
Show InChI InChI=1S/C26H33ClN4O3/c1-3-18-14-21(27)25(34-2)24(15-18)31-12-10-30(11-13-31)17-20(32)8-9-28-26(33)23-16-19-6-4-5-7-22(19)29-23/h4-7,14-16,20,29,32H,3,8-13,17H2,1-2H3,(H,28,33)/t20-/m1/s1
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 1.26E+3n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [125I] DOI from 5HT2C receptor (unknown origin)

J Med Chem 62: 9061-9077 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00607
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50530562
PNG
(CHEMBL4555827)
Show SMILES CCc1cc(Cl)c(OC)c(c1)N1CCN(C[C@H](O)CCNC(=O)c2cc3ccccc3[nH]2)CC1 |r|
Show InChI InChI=1S/C26H33ClN4O3/c1-3-18-14-21(27)25(34-2)24(15-18)31-12-10-30(11-13-31)17-20(32)8-9-28-26(33)23-16-19-6-4-5-7-22(19)29-23/h4-7,14-16,20,29,32H,3,8-13,17H2,1-2H3,(H,28,33)/t20-/m1/s1
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 1.93E+3n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [125I] DOI from 5HT2A receptor (unknown origin)

J Med Chem 62: 9061-9077 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00607
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50530562
PNG
(CHEMBL4555827)
Show SMILES CCc1cc(Cl)c(OC)c(c1)N1CCN(C[C@H](O)CCNC(=O)c2cc3ccccc3[nH]2)CC1 |r|
Show InChI InChI=1S/C26H33ClN4O3/c1-3-18-14-21(27)25(34-2)24(15-18)31-12-10-30(11-13-31)17-20(32)8-9-28-26(33)23-16-19-6-4-5-7-22(19)29-23/h4-7,14-16,20,29,32H,3,8-13,17H2,1-2H3,(H,28,33)/t20-/m1/s1
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 1.93E+3n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [125I] DOI from 5HT2A receptor (unknown origin)

J Med Chem 62: 9061-9077 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00607
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50530562
PNG
(CHEMBL4555827)
Show SMILES CCc1cc(Cl)c(OC)c(c1)N1CCN(C[C@H](O)CCNC(=O)c2cc3ccccc3[nH]2)CC1 |r|
Show InChI InChI=1S/C26H33ClN4O3/c1-3-18-14-21(27)25(34-2)24(15-18)31-12-10-30(11-13-31)17-20(32)8-9-28-26(33)23-16-19-6-4-5-7-22(19)29-23/h4-7,14-16,20,29,32H,3,8-13,17H2,1-2H3,(H,28,33)/t20-/m1/s1
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 2.80E+3n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor (unknown origin)

J Med Chem 62: 9061-9077 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00607
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50530562
PNG
(CHEMBL4555827)
Show SMILES CCc1cc(Cl)c(OC)c(c1)N1CCN(C[C@H](O)CCNC(=O)c2cc3ccccc3[nH]2)CC1 |r|
Show InChI InChI=1S/C26H33ClN4O3/c1-3-18-14-21(27)25(34-2)24(15-18)31-12-10-30(11-13-31)17-20(32)8-9-28-26(33)23-16-19-6-4-5-7-22(19)29-23/h4-7,14-16,20,29,32H,3,8-13,17H2,1-2H3,(H,28,33)/t20-/m1/s1
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 2.80E+3n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor (unknown origin)

J Med Chem 62: 9061-9077 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00607
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))		US11337971, Compound (R)-29
PNG
(CHEMBL4555827)
Show SMILES CCc1cc(Cl)c(OC)c(c1)N1CCN(C[C@H](O)CCNC(=O)c2cc3ccccc3[nH]2)CC1 |r|
Show InChI InChI=1S/C26H33ClN4O3/c1-3-18-14-21(27)25(34-2)24(15-18)31-12-10-30(11-13-31)17-20(32)8-9-28-26(33)23-16-19-6-4-5-7-22(19)29-23/h4-7,14-16,20,29,32H,3,8-13,17H2,1-2H3,(H,28,33)/t20-/m1/s1
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 1.02E+4n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))		US11337971, Compound (R)-29
PNG
(CHEMBL4555827)
Show SMILES CCc1cc(Cl)c(OC)c(c1)N1CCN(C[C@H](O)CCNC(=O)c2cc3ccccc3[nH]2)CC1 |r|
Show InChI InChI=1S/C26H33ClN4O3/c1-3-18-14-21(27)25(34-2)24(15-18)31-12-10-30(11-13-31)17-20(32)8-9-28-26(33)23-16-19-6-4-5-7-22(19)29-23/h4-7,14-16,20,29,32H,3,8-13,17H2,1-2H3,(H,28,33)/t20-/m1/s1
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 1.08E+4n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))		BDBM50530562
PNG
(CHEMBL4555827)
Show SMILES CCc1cc(Cl)c(OC)c(c1)N1CCN(C[C@H](O)CCNC(=O)c2cc3ccccc3[nH]2)CC1 |r|
Show InChI InChI=1S/C26H33ClN4O3/c1-3-18-14-21(27)25(34-2)24(15-18)31-12-10-30(11-13-31)17-20(32)8-9-28-26(33)23-16-19-6-4-5-7-22(19)29-23/h4-7,14-16,20,29,32H,3,8-13,17H2,1-2H3,(H,28,33)/t20-/m1/s1
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 1.08E+4n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting met...

J Med Chem 62: 9061-9077 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00607
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))		BDBM50530562
PNG
(CHEMBL4555827)
Show SMILES CCc1cc(Cl)c(OC)c(c1)N1CCN(C[C@H](O)CCNC(=O)c2cc3ccccc3[nH]2)CC1 |r|
Show InChI InChI=1S/C26H33ClN4O3/c1-3-18-14-21(27)25(34-2)24(15-18)31-12-10-30(11-13-31)17-20(32)8-9-28-26(33)23-16-19-6-4-5-7-22(19)29-23/h4-7,14-16,20,29,32H,3,8-13,17H2,1-2H3,(H,28,33)/t20-/m1/s1
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 1.08E+4n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting met...

J Med Chem 62: 9061-9077 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00607
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))		BDBM50530562
PNG
(CHEMBL4555827)
Show SMILES CCc1cc(Cl)c(OC)c(c1)N1CCN(C[C@H](O)CCNC(=O)c2cc3ccccc3[nH]2)CC1 |r|
Show InChI InChI=1S/C26H33ClN4O3/c1-3-18-14-21(27)25(34-2)24(15-18)31-12-10-30(11-13-31)17-20(32)8-9-28-26(33)23-16-19-6-4-5-7-22(19)29-23/h4-7,14-16,20,29,32H,3,8-13,17H2,1-2H3,(H,28,33)/t20-/m1/s1
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n/an/an/an/a>3.20E+3n/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Agonist activity at human D3 receptor expressed in CHO cells assessed as stimulation of quinpirole-induced mitogenesis

J Med Chem 62: 9061-9077 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00607
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))		BDBM50530562
PNG
(CHEMBL4555827)
Show SMILES CCc1cc(Cl)c(OC)c(c1)N1CCN(C[C@H](O)CCNC(=O)c2cc3ccccc3[nH]2)CC1 |r|
Show InChI InChI=1S/C26H33ClN4O3/c1-3-18-14-21(27)25(34-2)24(15-18)31-12-10-30(11-13-31)17-20(32)8-9-28-26(33)23-16-19-6-4-5-7-22(19)29-23/h4-7,14-16,20,29,32H,3,8-13,17H2,1-2H3,(H,28,33)/t20-/m1/s1
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n/an/a 350n/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Antagonist activity at human D3 receptor expressed in CHO cells assessed as inhibition of quinpirole-induced mitogenesis

J Med Chem 62: 9061-9077 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00607
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))		BDBM50530562
PNG
(CHEMBL4555827)
Show SMILES CCc1cc(Cl)c(OC)c(c1)N1CCN(C[C@H](O)CCNC(=O)c2cc3ccccc3[nH]2)CC1 |r|
Show InChI InChI=1S/C26H33ClN4O3/c1-3-18-14-21(27)25(34-2)24(15-18)31-12-10-30(11-13-31)17-20(32)8-9-28-26(33)23-16-19-6-4-5-7-22(19)29-23/h4-7,14-16,20,29,32H,3,8-13,17H2,1-2H3,(H,28,33)/t20-/m1/s1
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n/an/an/an/a>3.20E+3n/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Agonist activity at human D3 receptor expressed in CHO cells assessed as stimulation of quinpirole-induced mitogenesis

J Med Chem 62: 9061-9077 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00607
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))		BDBM50530562
PNG
(CHEMBL4555827)
Show SMILES CCc1cc(Cl)c(OC)c(c1)N1CCN(C[C@H](O)CCNC(=O)c2cc3ccccc3[nH]2)CC1 |r|
Show InChI InChI=1S/C26H33ClN4O3/c1-3-18-14-21(27)25(34-2)24(15-18)31-12-10-30(11-13-31)17-20(32)8-9-28-26(33)23-16-19-6-4-5-7-22(19)29-23/h4-7,14-16,20,29,32H,3,8-13,17H2,1-2H3,(H,28,33)/t20-/m1/s1
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n/an/a 350n/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Antagonist activity at human D3 receptor expressed in CHO cells assessed as inhibition of quinpirole-induced mitogenesis

J Med Chem 62: 9061-9077 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00607
More data for this
Ligand-Target Pair