Compound Detail

CHEMBL2029990

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COc1cc2ncnc(Sc3cccc(NC(=O)Nc4cc(C(C)(CF)CF)on4)c3)c2cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2029990
Phase	Preclinical
Structure Type	MOL
InChI Key	VQRAFZJCOZOOMB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

515.5

MW (Da)

5.63

ALogP

HBA

HBD

111.4

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.03

Kd 2 meas. best 7.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase B-raf CHEMBL5145	Kd	7.3	6.865	50.0	2
Serine/threonine-protein kinase B-raf CHEMBL5145	IC50	7.03	7.03	93.0	1
A-375 CHEMBL613859	IC50	6.65	6.65	223.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase B-raf	Kd	=	50.0	nM	7.3	Inhibition of BRAF V600E mutant in human HEK293 cells after 1 hr by competition ...	22168626
Serine/threonine-protein kinase B-raf	IC50	=	93.0	nM	7.03	Inhibition of BRAF V600E mutant-mediated MEK phosphorylation in human A375 cells...	22168626
A-375	IC50	=	223.0	nM	6.65	Cytotoxicity against human A375 cells expressing BRAF V600E mutant after 72 hrs ...	22168626
Serine/threonine-protein kinase B-raf	Kd	=	375.0	nM	6.43	Competition Binding Assay: Competition binding assays used herein were developed...	-

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

Data from ChEMBL 36 via Core Engine