Compound Detail

CHEMBL4791815

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CC(C)(O)c1cc(Nc2cc(Oc3cn(C4CC4)nc3C3CC(F)(F)C3)ccn2)ccn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4791815
Phase	Preclinical
Structure Type	MOL
InChI Key	MVQOWTPMVHJPMY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

441.5

MW (Da)

5.28

ALogP

HBA

HBD

85.1

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
TGF-beta receptor type-1 CHEMBL2021750	IC50	7.37	7.37	42.5	1
TGF-beta receptor type-1 CHEMBL4439	IC50	7.36	7.36	44.0	1

Parameter	Value	Units	Species
AUC	195.2	ng.hr.mL-1	Mus musculus
AUC	2351.2	ng.hr.mL-1	Mus musculus
CL	81.67	mL.min-1.kg-1	Mus musculus
Cmax	2097.49	nM	Mus musculus
F	120.5	%	Mus musculus
T1/2	0.5	hr	Mus musculus
T1/2	1.8	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
TGF-beta receptor type-1	IC50	=	42.5	nM	7.37	Inhibition of TGF-beta type 1 receptor in mouse NIH3T3 cells expressing Luc-Smad...	32387837
TGF-beta receptor type-1	IC50	=	44.0	nM	7.36	Inhibition of ALK5 (unknown origin) measured after 120 mins of incubation by ADP...	32387837

PubMed	DOI	Target Context	# Activities
32387837	10.1016/j.ejmech.2020.112354	ADMET	10
32387837	10.1016/j.ejmech.2020.112354	TGF-beta receptor type-1	2
32387837	10.1016/j.ejmech.2020.112354	Mitogen-activated protein kinase 14	1
32387837	10.1016/j.ejmech.2020.112354	CT26	1

Data from ChEMBL 36 via Core Engine