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BDBM50054245 5-Chloro-N-cyclopropylmethyl-2-methyl-N-propyl-N''-(2,4,6-trichloro-phenyl)-pyrimidine-4,6-diamine::5-Chloro-N-cyclopropylmethyl-2-methyl-N-propyl-N'-(2,4,6-trichloro-phenyl)-pyrimidine-4,6-diamine::CHEMBL45281::cid_176157

SMILES: CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1Cl

InChI Key: InChIKey=KNADXBVKFAUMCR-UHFFFAOYSA-N

Data: 9 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 12 hits for monomerid = 50054245   
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
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50054245
PNG
(5-Chloro-N-cyclopropylmethyl-2-methyl-N-propyl-N''...)
Show SMILES CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1Cl
Show InChI InChI=1S/C18H20Cl4N4/c1-3-6-26(9-11-4-5-11)18-15(22)17(23-10(2)24-18)25-16-13(20)7-12(19)8-14(16)21/h7-8,11H,3-6,9H2,1-2H3,(H,23,24,25)
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1.70n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of [125I]-CRF binding to human Corticotropin releasing factor receptor 1 tested at 6-12 doses


J Med Chem 39: 4358-60 (1996)


Article DOI: 10.1021/jm960149e
BindingDB Entry DOI: 10.7270/Q29022V6
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50054245
PNG
(5-Chloro-N-cyclopropylmethyl-2-methyl-N-propyl-N''...)
Show SMILES CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1Cl
Show InChI InChI=1S/C18H20Cl4N4/c1-3-6-26(9-11-4-5-11)18-15(22)17(23-10(2)24-18)25-16-13(20)7-12(19)8-14(16)21/h7-8,11H,3-6,9H2,1-2H3,(H,23,24,25)
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1.70n/an/an/an/an/an/an/an/a



The University of Wollongong

Curated by ChEMBL


Assay Description
Inhibition of [125I]-CRH binding to human Corticotropin releasing factor receptor 1.


J Med Chem 42: 2351-7 (1999)


Article DOI: 10.1021/jm9900117
BindingDB Entry DOI: 10.7270/Q2WS8SF0
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50054245
PNG
(5-Chloro-N-cyclopropylmethyl-2-methyl-N-propyl-N''...)
Show SMILES CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1Cl
Show InChI InChI=1S/C18H20Cl4N4/c1-3-6-26(9-11-4-5-11)18-15(22)17(23-10(2)24-18)25-16-13(20)7-12(19)8-14(16)21/h7-8,11H,3-6,9H2,1-2H3,(H,23,24,25)
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2n/an/an/an/an/an/an/an/a



Neurocrine Biosciences Inc.

Curated by ChEMBL


Assay Description
Inhibition of [125I][Tyr0]-sauvagine binding to human Corticotropin releasing factor receptor 1 expressed in mouse fibroblast Ltk- cells


J Med Chem 48: 1540-9 (2005)


Article DOI: 10.1021/jm049339c
BindingDB Entry DOI: 10.7270/Q29P32DN
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50054245
PNG
(5-Chloro-N-cyclopropylmethyl-2-methyl-N-propyl-N''...)
Show SMILES CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1Cl
Show InChI InChI=1S/C18H20Cl4N4/c1-3-6-26(9-11-4-5-11)18-15(22)17(23-10(2)24-18)25-16-13(20)7-12(19)8-14(16)21/h7-8,11H,3-6,9H2,1-2H3,(H,23,24,25)
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2n/an/an/an/an/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at human CRF-1 receptor


J Med Chem 54: 4187-206 (2011)


Article DOI: 10.1021/jm200365y
BindingDB Entry DOI: 10.7270/Q2XS5VR1
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50054245
PNG
(5-Chloro-N-cyclopropylmethyl-2-methyl-N-propyl-N''...)
Show SMILES CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1Cl
Show InChI InChI=1S/C18H20Cl4N4/c1-3-6-26(9-11-4-5-11)18-15(22)17(23-10(2)24-18)25-16-13(20)7-12(19)8-14(16)21/h7-8,11H,3-6,9H2,1-2H3,(H,23,24,25)
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2n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]-Tyr-o- CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 cells


Bioorg Med Chem Lett 15: 3870-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.117
BindingDB Entry DOI: 10.7270/Q269733T
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50054245
PNG
(5-Chloro-N-cyclopropylmethyl-2-methyl-N-propyl-N''...)
Show SMILES CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1Cl
Show InChI InChI=1S/C18H20Cl4N4/c1-3-6-26(9-11-4-5-11)18-15(22)17(23-10(2)24-18)25-16-13(20)7-12(19)8-14(16)21/h7-8,11H,3-6,9H2,1-2H3,(H,23,24,25)
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2.70n/an/an/an/an/an/an/an/a



Neurocrine Bioscience, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for recombinant human CRF1 receptor


Bioorg Med Chem Lett 14: 3869-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.072
BindingDB Entry DOI: 10.7270/Q23J3CD4
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50054245
PNG
(5-Chloro-N-cyclopropylmethyl-2-methyl-N-propyl-N''...)
Show SMILES CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1Cl
Show InChI InChI=1S/C18H20Cl4N4/c1-3-6-26(9-11-4-5-11)18-15(22)17(23-10(2)24-18)25-16-13(20)7-12(19)8-14(16)21/h7-8,11H,3-6,9H2,1-2H3,(H,23,24,25)
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20n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]-Tyr-o- CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 cells


Bioorg Med Chem Lett 15: 3870-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.117
BindingDB Entry DOI: 10.7270/Q269733T
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50054245
PNG
(5-Chloro-N-cyclopropylmethyl-2-methyl-N-propyl-N''...)
Show SMILES CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1Cl
Show InChI InChI=1S/C18H20Cl4N4/c1-3-6-26(9-11-4-5-11)18-15(22)17(23-10(2)24-18)25-16-13(20)7-12(19)8-14(16)21/h7-8,11H,3-6,9H2,1-2H3,(H,23,24,25)
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20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity by displacement of [125I]-Tyr-o-CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 human neuroblastoma cel...


Bioorg Med Chem Lett 13: 3997-4000 (2003)


BindingDB Entry DOI: 10.7270/Q2MW2GJW
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor


(Rattus norvegicus (rat))
BDBM50054245
PNG
(5-Chloro-N-cyclopropylmethyl-2-methyl-N-propyl-N''...)
Show SMILES CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1Cl
Show InChI InChI=1S/C18H20Cl4N4/c1-3-6-26(9-11-4-5-11)18-15(22)17(23-10(2)24-18)25-16-13(20)7-12(19)8-14(16)21/h7-8,11H,3-6,9H2,1-2H3,(H,23,24,25)
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31n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Binding affinity towards Corticotropin releasing hormone receptor type 1 of rat cerebellum using [125I]-Tyr-sauvagine as radioligand.


Bioorg Med Chem Lett 11: 331-3 (2001)


BindingDB Entry DOI: 10.7270/Q21G0KHH
More data for this
Ligand-Target Pair
streptokinase A precursor


(Streptococcus pyogenes M1 GAS)
BDBM50054245
PNG
(5-Chloro-N-cyclopropylmethyl-2-methyl-N-propyl-N''...)
Show SMILES CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1Cl
Show InChI InChI=1S/C18H20Cl4N4/c1-3-6-26(9-11-4-5-11)18-15(22)17(23-10(2)24-18)25-16-13(20)7-12(19)8-14(16)21/h7-8,11H,3-6,9H2,1-2H3,(H,23,24,25)
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n/an/an/an/a 1.31E+3n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: Group A streptococcus, GAS, streptokinase, expression, virulence, inhibition, dose response, EC50 Assay Overview: The goal of this assa...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2736PBV
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50054245
PNG
(5-Chloro-N-cyclopropylmethyl-2-methyl-N-propyl-N''...)
Show SMILES CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1Cl
Show InChI InChI=1S/C18H20Cl4N4/c1-3-6-26(9-11-4-5-11)18-15(22)17(23-10(2)24-18)25-16-13(20)7-12(19)8-14(16)21/h7-8,11H,3-6,9H2,1-2H3,(H,23,24,25)
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n/an/an/an/a 4.95E+3n/an/an/an/a



City of Hope National Medical Center

Curated by ChEMBL


Assay Description
Agonist activity at PXR (unknown origin) expressed in human HepG2 cells assessed as induction of CYP3A4 transactivation after 16 hrs by luciferase re...


Bioorg Med Chem 21: 4266-78 (2013)


Article DOI: 10.1016/j.bmc.2013.04.069
BindingDB Entry DOI: 10.7270/Q2J67J9Z
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50054245
PNG
(5-Chloro-N-cyclopropylmethyl-2-methyl-N-propyl-N''...)
Show SMILES CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1Cl
Show InChI InChI=1S/C18H20Cl4N4/c1-3-6-26(9-11-4-5-11)18-15(22)17(23-10(2)24-18)25-16-13(20)7-12(19)8-14(16)21/h7-8,11H,3-6,9H2,1-2H3,(H,23,24,25)
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n/an/a 2.77E+3n/an/an/an/an/an/a



City of Hope National Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human GTS-tagged FXR after 20 mins by TR-FRET assay


Bioorg Med Chem 21: 4266-78 (2013)


Article DOI: 10.1016/j.bmc.2013.04.069
BindingDB Entry DOI: 10.7270/Q2J67J9Z
More data for this
Ligand-Target Pair