Compound Detail

CHEMBL2029986

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COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)F)on4)c3)c2cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2029986
Phase	Preclinical
Structure Type	MOL
InChI Key	WVLNNTZESMVSCV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

467.5

MW (Da)

5.28

ALogP

HBA

HBD

120.6

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.56

Kd 2 meas. best 7.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase B-raf CHEMBL5145	Kd	7.54	6.985	29.0	2
Serine/threonine-protein kinase B-raf CHEMBL5145	IC50	6.56	6.56	276.0	1
A-375 CHEMBL613859	IC50	6.31	6.31	493.0	1

Parameter	Value	Units	Species
AUC	59367.42	ng.hr.mL-1	Rattus norvegicus
CL	2.9	mL.min-1.kg-1	Rattus norvegicus
Cmax	21100.0	nM	Rattus norvegicus
F	100.0	%	Rattus norvegicus
T1/2	3.5	hr	Rattus norvegicus
Tmax	2.0	hr	Rattus norvegicus
Vd	0.5	L.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase B-raf	Kd	=	29.0	nM	7.54	Inhibition of BRAF V600E mutant in human HEK293 cells after 1 hr by competition ...	22168626
Serine/threonine-protein kinase B-raf	IC50	=	276.0	nM	6.56	Inhibition of BRAF V600E mutant-mediated MEK phosphorylation in human A375 cells...	22168626
Serine/threonine-protein kinase B-raf	Kd	=	375.0	nM	6.43	Competition Binding Assay: Competition binding assays used herein were developed...	-
A-375	IC50	=	493.0	nM	6.31	Cytotoxicity against human A375 cells expressing BRAF V600E mutant after 72 hrs ...	22168626

PubMed	DOI	Target Context	# Activities
22168626	10.1021/jm2009925	Rattus norvegicus	7
22168626	10.1021/jm2009925	Serine/threonine-protein kinase B-raf	2
22168626	10.1021/jm2009925	A-375	1
22168626	10.1021/jm2009925	Liver microsomes	1

Data from ChEMBL 36 via Core Engine