Compound Detail

CHEMBL1824295

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COCCOc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)c2cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1824295
Phase	Preclinical
Structure Type	MOL
InChI Key	HUPBPZKRSLMDLD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

507.6

MW (Da)

5.39

ALogP

HBA

HBD

129.9

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 3 meas. best 7.24

IC50 1 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase B-raf CHEMBL5145	Kd	7.24	6.835	57.0	2
Serine/threonine-protein kinase B-raf CHEMBL5145	IC50	7.0	7.0	100.0	1
RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906	Kd	6.43	6.43	375.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase B-raf	Kd	=	57.0	nM	7.24	Binding affinity to BRAF V600E mutant	21807507
Serine/threonine-protein kinase B-raf	IC50	=	100.0	nM	7.0	Inhibition of BRAF V600E mutant-dependent MEK phosphorylation in A375 cells	21807507
Serine/threonine-protein kinase B-raf	Kd	=	375.0	nM	6.43	Competition Binding Assay: Competition binding assays used herein were developed...	-
RAF proto-oncogene serine/threonine-protein kinase	Kd	=	375.0	nM	6.43	Competition Binding Assay: Competition binding assays used herein were developed...	-

PubMed	DOI	Target Context	# Activities
21807507	10.1016/j.bmcl.2011.07.019	Serine/threonine-protein kinase B-raf	2

Data from ChEMBL 36 via Core Engine