Compound Detail

CHEMBL4778971

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Cc1cc(-c2cnc3cc(-c4ccc(C5CNCCN5)cc4)ccn23)c2cc(F)cc(F)c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4778971
Phase	Preclinical
Structure Type	MOL
InChI Key	UBTPOMHEYRBEHT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

455.5

MW (Da)

5.04

ALogP

HBA

HBD

54.2

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 7.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Activin receptor type-1-like CHEMBL5311	IC50	7.05	7.05	89.2	1
Bone morphogenetic protein receptor type-1B CHEMBL5476	IC50	6.73	6.73	188.0	1
Activin receptor type-1B CHEMBL5310	IC50	6.41	6.41	390.0	1
TGF-beta receptor type-2 CHEMBL4267	IC50	6.3	6.3	498.0	1
TGF-beta receptor type-1 CHEMBL4439	IC50	6.14	6.14	717.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	5.16	5.16	6903.0	1
Unchecked CHEMBL612545	IC50	4.94	4.94	11500.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	4.43	4.43	36900.0	1

Parameter	Value	Units	Species
CL	46.7	mL.min-1.kg-1	Homo sapiens
CL	14.0	mL.min-1.kg-1	Homo sapiens
CL	49.5	mL.min-1.kg-1	Mus musculus
CL	32.9	mL.min-1.kg-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Activin receptor type-1-like	IC50	=	89.2	nM	7.05	Inhibition of human ALK1 using casein as substrate by [gamma-33P]-ATP assay	32750526
Bone morphogenetic protein receptor type-1B	IC50	=	188.0	nM	6.73	Inhibition of human ALK6 using casein as substrate by [gamma-33P]-ATP assay	32750526
Activin receptor type-1B	IC50	=	390.0	nM	6.41	Inhibition of human ALK4 using casein as substrate by [gamma-33P]-ATP assay	32750526
TGF-beta receptor type-2	IC50	=	498.0	nM	6.3	Inhibition of human TGFBR2 using MBP as substrate by [gamma-33P]-ATP assay	32750526
TGF-beta receptor type-1	IC50	=	717.0	nM	6.14	Inhibition of human ALK5 using casein as substrate by [gamma-33P]-ATP assay	32750526
Platelet-derived growth factor receptor beta	IC50	=	6903.0	nM	5.16	Inhibition of human PDGFRbeta using poly[Glu:Tyr] (4:1) as substrate by [gamma-3...	32750526
Unchecked	IC50	=	11500.0	nM	4.94	Inhibition of recombinant full-length human AMPK using AMARAASAAALARRR as substr...	32750526
Vascular endothelial growth factor receptor 2	IC50	=	36900.0	nM	4.43	Inhibition of human KDR using poly[Glu:Tyr] (4:1) as substrate by [gamma-33P]-AT...	32750526

PubMed	DOI	Target Context	# Activities
32750526	10.1016/j.bmcl.2020.127418	ADMET	4
32750526	10.1016/j.bmcl.2020.127418	Unchecked	2
32750526	10.1016/j.bmcl.2020.127418	Activin receptor type-1	1
32750526	10.1016/j.bmcl.2020.127418	Activin receptor type-1-like	1
32750526	10.1016/j.bmcl.2020.127418	Bone morphogenetic protein receptor type-1A	1
32750526	10.1016/j.bmcl.2020.127418	Activin receptor type-1B	1
32750526	10.1016/j.bmcl.2020.127418	TGF-beta receptor type-1	1
32750526	10.1016/j.bmcl.2020.127418	Bone morphogenetic protein receptor type-1B	1
32750526	10.1016/j.bmcl.2020.127418	Bone morphogenetic protein receptor type-2	1
32750526	10.1016/j.bmcl.2020.127418	TGF-beta receptor type-2	1
32750526	10.1016/j.bmcl.2020.127418	Vascular endothelial growth factor receptor 2	1
32750526	10.1016/j.bmcl.2020.127418	Platelet-derived growth factor receptor beta	1

Data from ChEMBL 36 via Core Engine