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BDBM50019423 CHEMBL3290105

SMILES: COc1cccc(OC)c1-c1cc(nn1-c1ccc(F)cc1)C(=O)NC1(CCCCC1)C(O)=O

InChI Key: InChIKey=DJDJKAVIQKSVPS-UHFFFAOYSA-N

Data: 2 KI  1 IC50  2 EC50

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 = 50019423   
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
Neurotensin receptor 2


(Rattus norvegicus)
BDBM50019423
PNG
(CHEMBL3290105)
Show SMILES COc1cccc(OC)c1-c1cc(nn1-c1ccc(F)cc1)C(=O)NC1(CCCCC1)C(O)=O |(18.77,-17.38,;19.54,-16.04,;21.08,-16.04,;21.85,-17.38,;23.39,-17.38,;24.16,-16.04,;23.39,-14.71,;24.16,-13.38,;25.7,-13.38,;21.85,-14.71,;20.85,-12.98,;21.48,-11.57,;20.33,-10.54,;19,-11.31,;19.32,-12.81,;18.29,-13.96,;18.76,-15.42,;17.73,-16.57,;16.23,-16.25,;15.2,-17.39,;15.75,-14.78,;16.78,-13.64,;20.49,-9.01,;21.9,-8.38,;19.25,-8.1,;19.41,-6.57,;20.9,-7,;21.99,-5.92,;21.62,-4.43,;20.13,-4,;19.04,-5.09,;17.87,-6.68,;17.01,-5.4,;17.2,-8.06,)|
Show InChI InChI=1S/C25H26FN3O5/c1-33-20-7-6-8-21(34-2)22(20)19-15-18(28-29(19)17-11-9-16(26)10-12-17)23(30)27-25(24(31)32)13-4-3-5-14-25/h6-12,15H,3-5,13-14H2,1-2H3,(H,27,30)(H,31,32)
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140n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]NT at rat NTS2 overexpressed in CHOK1 cells after 30 mins by gamma counting


J Med Chem 57: 5318-32 (2014)


Article DOI: 10.1021/jm5003843
BindingDB Entry DOI: 10.7270/Q2PR7XJD
More data for this
Ligand-Target Pair
Neurotensin receptor 1


(Rattus norvegicus)
BDBM50019423
PNG
(CHEMBL3290105)
Show SMILES COc1cccc(OC)c1-c1cc(nn1-c1ccc(F)cc1)C(=O)NC1(CCCCC1)C(O)=O |(18.77,-17.38,;19.54,-16.04,;21.08,-16.04,;21.85,-17.38,;23.39,-17.38,;24.16,-16.04,;23.39,-14.71,;24.16,-13.38,;25.7,-13.38,;21.85,-14.71,;20.85,-12.98,;21.48,-11.57,;20.33,-10.54,;19,-11.31,;19.32,-12.81,;18.29,-13.96,;18.76,-15.42,;17.73,-16.57,;16.23,-16.25,;15.2,-17.39,;15.75,-14.78,;16.78,-13.64,;20.49,-9.01,;21.9,-8.38,;19.25,-8.1,;19.41,-6.57,;20.9,-7,;21.99,-5.92,;21.62,-4.43,;20.13,-4,;19.04,-5.09,;17.87,-6.68,;17.01,-5.4,;17.2,-8.06,)|
Show InChI InChI=1S/C25H26FN3O5/c1-33-20-7-6-8-21(34-2)22(20)19-15-18(28-29(19)17-11-9-16(26)10-12-17)23(30)27-25(24(31)32)13-4-3-5-14-25/h6-12,15H,3-5,13-14H2,1-2H3,(H,27,30)(H,31,32)
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3.21E+3n/an/an/an/an/an/an/an/a



RTI International

Curated by ChEMBL


Assay Description
Displacement of [I125]neurotensin from rat NTS1 overexpressed in CHO-k1 cells by competitive binding Assay


Bioorg Med Chem Lett 25: 2060-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.083
BindingDB Entry DOI: 10.7270/Q2BZ67RD
More data for this
Ligand-Target Pair
Neurotensin receptor 2


(Rattus norvegicus)
BDBM50019423
PNG
(CHEMBL3290105)
Show SMILES COc1cccc(OC)c1-c1cc(nn1-c1ccc(F)cc1)C(=O)NC1(CCCCC1)C(O)=O |(18.77,-17.38,;19.54,-16.04,;21.08,-16.04,;21.85,-17.38,;23.39,-17.38,;24.16,-16.04,;23.39,-14.71,;24.16,-13.38,;25.7,-13.38,;21.85,-14.71,;20.85,-12.98,;21.48,-11.57,;20.33,-10.54,;19,-11.31,;19.32,-12.81,;18.29,-13.96,;18.76,-15.42,;17.73,-16.57,;16.23,-16.25,;15.2,-17.39,;15.75,-14.78,;16.78,-13.64,;20.49,-9.01,;21.9,-8.38,;19.25,-8.1,;19.41,-6.57,;20.9,-7,;21.99,-5.92,;21.62,-4.43,;20.13,-4,;19.04,-5.09,;17.87,-6.68,;17.01,-5.4,;17.2,-8.06,)|
Show InChI InChI=1S/C25H26FN3O5/c1-33-20-7-6-8-21(34-2)22(20)19-15-18(28-29(19)17-11-9-16(26)10-12-17)23(30)27-25(24(31)32)13-4-3-5-14-25/h6-12,15H,3-5,13-14H2,1-2H3,(H,27,30)(H,31,32)
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n/an/a 140n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Antagonist activity at rat NTS2 stably expressed in CHOK1 cells assessed as inhibition of SR142948a-induced calcium release by FLIPR assay


J Med Chem 57: 5318-32 (2014)


Article DOI: 10.1021/jm5003843
BindingDB Entry DOI: 10.7270/Q2PR7XJD
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens (Human))
BDBM50019423
PNG
(CHEMBL3290105)
Show SMILES COc1cccc(OC)c1-c1cc(nn1-c1ccc(F)cc1)C(=O)NC1(CCCCC1)C(O)=O |(18.77,-17.38,;19.54,-16.04,;21.08,-16.04,;21.85,-17.38,;23.39,-17.38,;24.16,-16.04,;23.39,-14.71,;24.16,-13.38,;25.7,-13.38,;21.85,-14.71,;20.85,-12.98,;21.48,-11.57,;20.33,-10.54,;19,-11.31,;19.32,-12.81,;18.29,-13.96,;18.76,-15.42,;17.73,-16.57,;16.23,-16.25,;15.2,-17.39,;15.75,-14.78,;16.78,-13.64,;20.49,-9.01,;21.9,-8.38,;19.25,-8.1,;19.41,-6.57,;20.9,-7,;21.99,-5.92,;21.62,-4.43,;20.13,-4,;19.04,-5.09,;17.87,-6.68,;17.01,-5.4,;17.2,-8.06,)|
Show InChI InChI=1S/C25H26FN3O5/c1-33-20-7-6-8-21(34-2)22(20)19-15-18(28-29(19)17-11-9-16(26)10-12-17)23(30)27-25(24(31)32)13-4-3-5-14-25/h6-12,15H,3-5,13-14H2,1-2H3,(H,27,30)(H,31,32)
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n/an/an/an/a>3.00E+4n/an/an/an/a



RTI International

Curated by ChEMBL


Assay Description
Agonist activity at human APJ receptor expressed in cells c-expressing Galphaq16 assessed as calcium mobilization by FLIPR assay


Bioorg Med Chem 24: 3758-70 (2016)


BindingDB Entry DOI: 10.7270/Q2MS3VPK
More data for this
Ligand-Target Pair
Neurotensin receptor 2


(Rattus norvegicus)
BDBM50019423
PNG
(CHEMBL3290105)
Show SMILES COc1cccc(OC)c1-c1cc(nn1-c1ccc(F)cc1)C(=O)NC1(CCCCC1)C(O)=O |(18.77,-17.38,;19.54,-16.04,;21.08,-16.04,;21.85,-17.38,;23.39,-17.38,;24.16,-16.04,;23.39,-14.71,;24.16,-13.38,;25.7,-13.38,;21.85,-14.71,;20.85,-12.98,;21.48,-11.57,;20.33,-10.54,;19,-11.31,;19.32,-12.81,;18.29,-13.96,;18.76,-15.42,;17.73,-16.57,;16.23,-16.25,;15.2,-17.39,;15.75,-14.78,;16.78,-13.64,;20.49,-9.01,;21.9,-8.38,;19.25,-8.1,;19.41,-6.57,;20.9,-7,;21.99,-5.92,;21.62,-4.43,;20.13,-4,;19.04,-5.09,;17.87,-6.68,;17.01,-5.4,;17.2,-8.06,)|
Show InChI InChI=1S/C25H26FN3O5/c1-33-20-7-6-8-21(34-2)22(20)19-15-18(28-29(19)17-11-9-16(26)10-12-17)23(30)27-25(24(31)32)13-4-3-5-14-25/h6-12,15H,3-5,13-14H2,1-2H3,(H,27,30)(H,31,32)
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PubMed
n/an/an/an/a 19n/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Agonist activity at rat NTS2 stably expressed in CHOK1 cells assessed as induction of calcium release by FLIPR assay


J Med Chem 57: 5318-32 (2014)


Article DOI: 10.1021/jm5003843
BindingDB Entry DOI: 10.7270/Q2PR7XJD
More data for this
Ligand-Target Pair