Compound Detail

CHEMBL2385600

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COc1ccc(-c2cnc3c(-c4cn[nH]c4)cnn3c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2385600
Phase	Preclinical
Structure Type	MOL
InChI Key	IIYOBXCNRFSCBH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

291.3

MW (Da)

2.79

ALogP

HBA

HBD

68.1

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.89	7.89	13.0	1
TGF-beta receptor type-2 CHEMBL4267	IC50	7.8	7.8	16.0	1
Bone morphogenetic protein receptor type-2 CHEMBL5467	IC50	7.62	7.62	24.0	1
Bone morphogenetic protein receptor type-1A CHEMBL5275	IC50	7.39	7.39	41.0	1
5'-AMP-activated protein kinase subunit beta-1 CHEMBL3847	IC50	7.36	7.36	44.0	1
Activin receptor type-1-like CHEMBL5311	IC50	7.28	7.28	52.4	1
Bone morphogenetic protein 4 CHEMBL2384894	IC50	7.03	7.03	94.1	1
Bone morphogenetic protein receptor type-1B CHEMBL5476	IC50	6.99	6.99	102.0	1
Activin receptor type-1 CHEMBL5903	IC50	6.96	6.96	110.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 2	IC50	=	13.0	nM	7.89	Inhibition of KDR (unknown origin)	23639540
TGF-beta receptor type-2	IC50	=	16.0	nM	7.8	Inhibition of TGFBR2 (unknown origin)	23639540
Bone morphogenetic protein receptor type-2	IC50	=	24.0	nM	7.62	Inhibition of BMPR2 (unknown origin)	23639540
Bone morphogenetic protein receptor type-1A	IC50	=	41.0	nM	7.39	Inhibition of ALK3 (unknown origin)	23639540
5'-AMP-activated protein kinase subunit beta-1	IC50	=	44.0	nM	7.36	Inhibition of AMPK (unknown origin)	23639540
Activin receptor type-1-like	IC50	=	52.4	nM	7.28	Inhibition of ALK1 (unknown origin)	23639540
Bone morphogenetic protein 4	IC50	=	94.1	nM	7.03	Inhibition of BMP4 in mouse C2C12BRA cells after 14 hrs by luciferase reporter g...	23639540
Bone morphogenetic protein receptor type-1B	IC50	=	102.0	nM	6.99	Inhibition of ALK6 (unknown origin)	23639540
Activin receptor type-1	IC50	=	110.0	nM	6.96	Inhibition of ALK2 (unknown origin)	23639540

PubMed	DOI	Target Context	# Activities
23639540	10.1016/j.bmcl.2013.03.113	TGF-beta receptor type-1	1
23639540	10.1016/j.bmcl.2013.03.113	Activin receptor type-1B	1
23639540	10.1016/j.bmcl.2013.03.113	Activin receptor type-1	1
23639540	10.1016/j.bmcl.2013.03.113	Bone morphogenetic protein receptor type-1B	1
23639540	10.1016/j.bmcl.2013.03.113	Bone morphogenetic protein 4	1
23639540	10.1016/j.bmcl.2013.03.113	Activin receptor type-1-like	1
23639540	10.1016/j.bmcl.2013.03.113	5'-AMP-activated protein kinase subunit beta-1	1
23639540	10.1016/j.bmcl.2013.03.113	Bone morphogenetic protein receptor type-1A	1
23639540	10.1016/j.bmcl.2013.03.113	Bone morphogenetic protein receptor type-2	1
23639540	10.1016/j.bmcl.2013.03.113	TGF-beta receptor type-2	1
23639540	10.1016/j.bmcl.2013.03.113	Vascular endothelial growth factor receptor 2	1

Data from ChEMBL 36 via Core Engine