Compound Detail

CHEMBL3675743

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CCc1nn2c(C)cc(C)nc2c1Cc1ccc(-c2nnc(C3CCNCC3)o2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3675743
Phase	Preclinical
Structure Type	MOL
InChI Key	HXPQWNPLNIEJOW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

416.5

MW (Da)

4.02

ALogP

HBA

HBD

81.1

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.17

Ki 4 meas. best 6.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
G-protein coupled receptor 4 CHEMBL3638324	IC50	7.17	7.1533	67.0	3
5-hydroxytryptamine receptor 3A CHEMBL1899	Ki	6.44	6.44	360.3	1
Sigma intracellular receptor 2 CHEMBL4105907	Ki	6.31	6.31	488.6	1
G-protein coupled receptor 4 CHEMBL4105764	IC50	6.28	6.28	530.0	1
G-protein coupled receptor 4 CHEMBL4105950	IC50	5.74	5.74	1840.0	1
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	5.7	5.7	1999.9	1
Mu-type opioid receptor CHEMBL233	Ki	5.11	5.11	7723.2	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.72	4.72	19000.0	1

Parameter	Value	Units	Species
CL	6.0	mL.min-1.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
G-protein coupled receptor 4	IC50	=	67.0	nM	7.17	Antagonist activity at human GPR4 expressed in human HeLa cells assessed as inhi...	28445047
G-protein coupled receptor 4	IC50	=	70.0	nM	7.16	Antagonist activity at human GPR4 expressed in human HeLa cells assessed as inhi...	28445047
G-protein coupled receptor 4	IC50	=	74.0	nM	7.13	Radio Ligand Binding Assay: Serial dilutions of compounds (stock in 10 mM DMSO) ...	-
5-hydroxytryptamine receptor 3A	Ki	=	360.29	nM	6.44	PDSP Secondary Binding target: HTR3A - Compounds are tested at 10 uM concentrati...	-
Sigma intracellular receptor 2	Ki	=	488.65	nM	6.31	PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentrat...	-
G-protein coupled receptor 4	IC50	=	530.0	nM	6.28	Antagonist activity at mouse GPR4 expressed in HEK cells assessed as inhibition ...	28445047
G-protein coupled receptor 4	IC50	=	1840.0	nM	5.74	Antagonist activity at rat GPR4 expressed in HEK cells assessed as inhibition of...	28445047
Sigma non-opioid intracellular receptor 1	Ki	=	1999.86	nM	5.7	PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentra...	-
Mu-type opioid receptor	Ki	=	7723.25	nM	5.11	PDSP Secondary Binding target: OPRM1 - Compounds are tested at 10 uM concentrati...	-
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	19000.0	nM	4.72	Displacement of [3H]dofetilide from recombinant human ERG expressed in HEK293 ce...	28445047

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5724801	HEK-293T	304
-	10.6019/CHEMBL5724801	Fibroblast	304
-	10.6019/CHEMBL5724801	U2OS	304
-	10.6019/CHEMBL5058577	HEK-293T	304
-	10.6019/CHEMBL5058577	U2OS	304
-	10.6019/CHEMBL5058577	Fibroblast	304
-	10.6019/CHEMBL5058564	Fibroblast	8
28445047	10.1021/acs.jmedchem.6b01703	Rattus norvegicus	7
28445047	10.1021/acs.jmedchem.6b01703	G-protein coupled receptor 4	5
28445047	10.1021/acs.jmedchem.6b01703	ADMET	4
-	10.6019/CHEMBL5058564	HEK-293T	3
-	10.6019/CHEMBL5209801	C5a anaphylatoxin chemotactic receptor 1	2
-	10.6019/CHEMBL5209801	Free fatty acid receptor 4	2
-	10.6019/CHEMBL5209801	Beta-2 adrenergic receptor	2
-	10.6019/CHEMBL5209801	Apelin receptor	2
-	10.6019/CHEMBL5209801	Glucose-dependent insulinotropic receptor	2
-	10.6019/CHEMBL5209801	N-formyl peptide receptor 2	2
-	10.6019/CHEMBL5209801	G-protein coupled receptor 35	2
-	10.6019/CHEMBL5209801	Type-1 angiotensin II receptor	2
-	10.6019/CHEMBL5209801	Adhesion G-protein coupled receptor F1	2

Data from ChEMBL 36 via Core Engine