Compound Detail

CHEMBL494803

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1cc(OC)c(NC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)c(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL494803
Phase	Preclinical
Structure Type	MOL
InChI Key	IPEMCIBPDYCJLO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

491.6

MW (Da)

6.81

ALogP

HBA

HBD

69.9

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 8.66

IC50 4 meas. best 6.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Gonadotropin-releasing hormone receptor CHEMBL3232679	Ki	8.66	8.66	2.2	1
Gonadotropin-releasing hormone receptor CHEMBL3066	Ki	8.42	8.42	3.8	2
Gonadotropin-releasing hormone receptor CHEMBL1855	Ki	8.22	8.0533	6.0	3
Gonadotropin-releasing hormone receptor CHEMBL1855	IC50	6.0	6.0	1000.0	1
G-protein coupled receptor 183 CHEMBL3259470	IC50	5.42	5.42	3754.8	1
Glucose-dependent insulinotropic receptor CHEMBL5652	IC50	5.35	5.35	4423.9	1
fMet-Leu-Phe receptor CHEMBL3359	IC50	5.22	5.22	6029.7	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Gonadotropin-releasing hormone receptor	Ki	=	2.2	nM	8.66	Binding affinity to mouse gonadotropin-releasing hormone receptor by radioligand...	24613701
Gonadotropin-releasing hormone receptor	Ki	=	3.8	nM	8.42	Binding affinity at rat GnRH receptor by competition binding assay	18419112
Gonadotropin-releasing hormone receptor	Ki	=	3.8	nM	8.42	Binding affinity to rat gonadotropin-releasing hormone receptor by radioligand d...	24613701
Gonadotropin-releasing hormone receptor	Ki	=	6.0	nM	8.22	Binding affinity to human gonadotropin-releasing hormone receptor by radioligand...	24613701
Gonadotropin-releasing hormone receptor	Ki	=	6.0	nM	8.22	Displacement of lzsI-GnRH-A from human GnRHR expressed in HEK293 cell membranes ...	30108717
Gonadotropin-releasing hormone receptor	Ki	=	19.0	nM	7.72	Antagonist activity at N-terminal FLAG-tagged human full-length GnRHR expressed ...	30108717
Gonadotropin-releasing hormone receptor	IC50	=	1000.0	nM	6.0	Antagonist activity at N-terminal FLAG-tagged human full-length GnRHR expressed ...	30108717
G-protein coupled receptor 183	IC50	=	3754.81	nM	5.42	GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR183	-
Glucose-dependent insulinotropic receptor	IC50	=	4423.95	nM	5.35	GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR119	-
fMet-Leu-Phe receptor	IC50	=	6029.7	nM	5.22	GPCR PRESTO-Tango dose-response in antagonist mode with target: FPR1	-

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4689842	HEK-293T	10
-	10.6019/CHEMBL4689842	U2OS	9
-	10.6019/CHEMBL4689842	Fibroblast	6
-	10.6019/CHEMBL5209801	Sphingosine 1-phosphate receptor 1	5
-	10.6019/CHEMBL5209801	Glucose-dependent insulinotropic receptor	5
-	10.6019/CHEMBL5209801	Glucagon-like peptide 1 receptor	5
-	10.6019/CHEMBL5209801	C5a anaphylatoxin chemotactic receptor 1	5
-	10.6019/CHEMBL5209801	Adhesion G-protein coupled receptor F1	5
-	10.6019/CHEMBL5209801	Alpha-2A adrenergic receptor	5
-	10.6019/CHEMBL5209801	CX3C chemokine receptor 1	5
-	10.6019/CHEMBL5209801	N-formyl peptide receptor 2	5
-	10.6019/CHEMBL5209801	Apelin receptor	5
-	10.6019/CHEMBL5209801	Free fatty acid receptor 4	5
-	10.6019/CHEMBL5209801	Type-1 angiotensin II receptor	5
-	10.6019/CHEMBL5209801	Beta-2 adrenergic receptor	5
30108717	10.1039/C7MD00320J	Gonadotropin-releasing hormone receptor	3
24613701	10.1016/j.bmcl.2014.02.002	Gonadotropin-releasing hormone receptor	3
-	10.6019/CHEMBL5209801	G-protein coupled receptor 35	2
-	10.6019/CHEMBL5060014	Casein kinase I isoform delta	1
-	10.6019/CHEMBL5060014	Cyclin-dependent kinase 2	1

Data from ChEMBL 36 via Core Engine