Compound Detail

CHEMBL2385591

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c1cc(-c2cnn3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2cccnc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2385591
Phase	Preclinical
Structure Type	MOL
InChI Key	BBDGBGOVJPEFBT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

406.5

MW (Da)

4.02

ALogP

HBA

HBD

58.4

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 7.84

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Activin receptor type-1-like CHEMBL5311	IC50	7.84	7.84	14.4	1
Activin receptor type-1 CHEMBL5903	IC50	7.58	7.58	26.2	1
Bone morphogenetic protein receptor type-1B CHEMBL5476	IC50	7.03	7.03	92.9	1
Bone morphogenetic protein 4 CHEMBL2384894	IC50	6.93	6.93	117.0	1
TGF-beta receptor type-2 CHEMBL4267	IC50	6.49	6.49	327.0	1
Bone morphogenetic protein receptor type-1A CHEMBL5275	IC50	6.27	6.27	539.0	1
Bone morphogenetic protein receptor type-2 CHEMBL5467	IC50	6.16	6.16	695.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	5.69	5.69	2040.0	1
5'-AMP-activated protein kinase subunit beta-1 CHEMBL3847	IC50	5.6	5.6	2520.0	1
TGF-beta receptor type-1 CHEMBL4439	IC50	5.4	5.4	3960.0	1
Activin receptor type-1B CHEMBL5310	IC50	5.39	5.39	4090.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Activin receptor type-1-like	IC50	=	14.4	nM	7.84	Inhibition of ALK1 (unknown origin)	23639540
Activin receptor type-1	IC50	=	26.2	nM	7.58	Inhibition of ALK2 (unknown origin)	23639540
Bone morphogenetic protein receptor type-1B	IC50	=	92.9	nM	7.03	Inhibition of ALK6 (unknown origin)	23639540
Bone morphogenetic protein 4	IC50	=	117.0	nM	6.93	Inhibition of BMP4 in mouse C2C12BRA cells after 14 hrs by luciferase reporter g...	23639540
TGF-beta receptor type-2	IC50	=	327.0	nM	6.49	Inhibition of TGFBR2 (unknown origin)	23639540
Bone morphogenetic protein receptor type-1A	IC50	=	539.0	nM	6.27	Inhibition of ALK3 (unknown origin)	23639540
Bone morphogenetic protein receptor type-2	IC50	=	695.0	nM	6.16	Inhibition of BMPR2 (unknown origin)	23639540
Vascular endothelial growth factor receptor 2	IC50	=	2040.0	nM	5.69	Inhibition of KDR (unknown origin)	23639540
5'-AMP-activated protein kinase subunit beta-1	IC50	=	2520.0	nM	5.6	Inhibition of AMPK (unknown origin)	23639540
TGF-beta receptor type-1	IC50	=	3960.0	nM	5.4	Inhibition of ALK5 (unknown origin)	23639540
Activin receptor type-1B	IC50	=	4090.0	nM	5.39	Inhibition of ALK4 (unknown origin)	23639540

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5303304	HEK-293T	10
-	10.6019/CHEMBL5303304	Fibroblast	9
-	10.6019/CHEMBL5303304	U2OS	9
25101911	10.1021/jm501177w	HepG2	6
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2
23639540	10.1016/j.bmcl.2013.03.113	Activin receptor type-1-like	1
-	10.6019/EOS300108	HepG2	1
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	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	TGF-beta receptor type-2	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	Vascular endothelial growth factor receptor 2	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	TGF-beta receptor type-1	1

Data from ChEMBL 36 via Core Engine