Compound Detail

CHEMBL4747912

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COc1cc(CNC(=O)Nc2snc(OCc3cccnc3)c2C(N)=O)cc(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4747912
Phase	Preclinical
Structure Type	MOL
InChI Key	MVSISYMUPRYGFO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

443.5

MW (Da)

2.55

ALogP

HBA

HBD

137.7

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
TGF-beta receptor type-2 CHEMBL4267	IC50	6.96	6.96	110.0	1
Unchecked CHEMBL612545	IC50	5.48	5.24	3300.0	2
Activin receptor type-2A CHEMBL5616	IC50	4.7	4.7	20000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
TGF-beta receptor type-2	IC50	=	110.0	nM	6.96	Inhibition of TGFbeta receptor 2 (unknown origin) using biotin-labelled TTLKDLIY...	34055221
Unchecked	IC50	=	3300.0	nM	5.48	Inhibition of Activin A-induced Smad3 phosphorylation in human Epi293F cells pre...	34055221
Unchecked	IC50	=	10000.0	nM	5.0	Inhibition of TGFbeta-1-induced Smad3 phosphorylation in human Epi293F cells pre...	34055221
Activin receptor type-2A	IC50	=	20000.0	nM	4.7	Inhibition of ACVR2A (unknown origin) using biotin- labelled KTLQDLVYDLSTSGSGSGL...	34055221

PubMed	DOI	Target Context	# Activities
34055221	10.1021/acsmedchemlett.0c00679	Unchecked	2
34055221	10.1021/acsmedchemlett.0c00679	TGF-beta receptor type-2	1
34055221	10.1021/acsmedchemlett.0c00679	Activin receptor type-2A	1

Data from ChEMBL 36 via Core Engine