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BDBM50159343 CHEMBL3787394

SMILES: COc1ccc(cc1)-c1nnc(o1)C(=O)N1CC(C1)Oc1ccc(CN2CC3(COC3)C2)cc1

InChI Key: InChIKey=BKKPIQPFRAPEAY-UHFFFAOYSA-N

Data: 5 IC50

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 5 hits for monomerid = 50159343   
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
Melanin-concentrating hormone receptor 1


(Homo sapiens (Human))
BDBM50159343
PNG
(CHEMBL3787394)
Show SMILES COc1ccc(cc1)-c1nnc(o1)C(=O)N1CC(C1)Oc1ccc(CN2CC3(COC3)C2)cc1
Show InChI InChI=1S/C25H26N4O5/c1-31-19-8-4-18(5-9-19)22-26-27-23(34-22)24(30)29-11-21(12-29)33-20-6-2-17(3-7-20)10-28-13-25(14-28)15-32-16-25/h2-9,21H,10-16H2,1H3
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MCE
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PubMed
n/an/a 27n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human MCHR1 expressed in CHO cell membranes preincubated for 5 mins followed by addition of MCH peptide measured after 45 mins...


J Med Chem 59: 2497-511 (2016)


BindingDB Entry DOI: 10.7270/Q23R0VSS
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))
BDBM50159343
PNG
(CHEMBL3787394)
Show SMILES COc1ccc(cc1)-c1nnc(o1)C(=O)N1CC(C1)Oc1ccc(CN2CC3(COC3)C2)cc1
Show InChI InChI=1S/C25H26N4O5/c1-31-19-8-4-18(5-9-19)22-26-27-23(34-22)24(30)29-11-21(12-29)33-20-6-2-17(3-7-20)10-28-13-25(14-28)15-32-16-25/h2-9,21H,10-16H2,1H3
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n/an/a 400n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of histamine H3 receptor (unknown origin)


J Med Chem 59: 2497-511 (2016)


BindingDB Entry DOI: 10.7270/Q23R0VSS
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Mus musculus)
BDBM50159343
PNG
(CHEMBL3787394)
Show SMILES COc1ccc(cc1)-c1nnc(o1)C(=O)N1CC(C1)Oc1ccc(CN2CC3(COC3)C2)cc1
Show InChI InChI=1S/C25H26N4O5/c1-31-19-8-4-18(5-9-19)22-26-27-23(34-22)24(30)29-11-21(12-29)33-20-6-2-17(3-7-20)10-28-13-25(14-28)15-32-16-25/h2-9,21H,10-16H2,1H3
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n/an/a 11n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr13-MCH from mouse MCHR1 after 60 mins by microbeta scintillation counting analysis


J Med Chem 59: 2497-511 (2016)


BindingDB Entry DOI: 10.7270/Q23R0VSS
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 2


(Homo sapiens (Human))
BDBM50159343
PNG
(CHEMBL3787394)
Show SMILES COc1ccc(cc1)-c1nnc(o1)C(=O)N1CC(C1)Oc1ccc(CN2CC3(COC3)C2)cc1
Show InChI InChI=1S/C25H26N4O5/c1-31-19-8-4-18(5-9-19)22-26-27-23(34-22)24(30)29-11-21(12-29)33-20-6-2-17(3-7-20)10-28-13-25(14-28)15-32-16-25/h2-9,21H,10-16H2,1H3
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n/an/a>4.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human MCHR2 expressed in CHO cells after 60 to 75 mins by FLIPR assay


J Med Chem 59: 2497-511 (2016)


BindingDB Entry DOI: 10.7270/Q23R0VSS
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50159343
PNG
(CHEMBL3787394)
Show SMILES COc1ccc(cc1)-c1nnc(o1)C(=O)N1CC(C1)Oc1ccc(CN2CC3(COC3)C2)cc1
Show InChI InChI=1S/C25H26N4O5/c1-31-19-8-4-18(5-9-19)22-26-27-23(34-22)24(30)29-11-21(12-29)33-20-6-2-17(3-7-20)10-28-13-25(14-28)15-32-16-25/h2-9,21H,10-16H2,1H3
PDB
MMDB

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CHEMBL
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PC cid
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PubMed
n/an/a 2.20E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG by IonWork assay


J Med Chem 59: 2497-511 (2016)


BindingDB Entry DOI: 10.7270/Q23R0VSS
More data for this
Ligand-Target Pair