Compound Detail

CHEMBL4791414

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cn1cc(-c2nc3c(-c4ccnc(OC5CC5)c4)cnn3cc2OCC(C)(C)O)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4791414
Phase	Preclinical
Structure Type	MOL
InChI Key	LDHKDJPQTITGJF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

420.5

MW (Da)

2.88

ALogP

HBA

HBD

99.6

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
TGF-beta receptor type-2 CHEMBL4267	IC50	9.51	9.51	0.3	1
Unchecked CHEMBL612545	IC50	7.85	6.955	14.0	2
Activin receptor type-2A CHEMBL5616	IC50	5.64	5.64	2300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
TGF-beta receptor type-2	IC50	=	0.31	nM	9.51	Inhibition of TGFbeta receptor 2 (unknown origin) using biotin-labelled TTLKDLIY...	34055221
Unchecked	IC50	=	14.0	nM	7.85	Inhibition of TGFbeta-1-induced Smad3 phosphorylation in human Epi293F cells pre...	34055221
Unchecked	IC50	=	870.0	nM	6.06	Inhibition of Activin A-induced Smad3 phosphorylation in human Epi293F cells pre...	34055221
Activin receptor type-2A	IC50	=	2300.0	nM	5.64	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	ADMET	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