Compound Detail

CHEMBL5837191

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COCCOc1nnc(-c2cc(NC(=O)c3ccnc(C(C)(F)F)c3)ccc2C)cc1N1CCOCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5837191
Phase	Preclinical
Structure Type	MOL
InChI Key	JDAWBAOYRPWDSU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

513.5

MW (Da)

4.07

ALogP

HBA

HBD

98.7

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 6 meas. best 9.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906	IC50	9.7	9.7	0.2	2
Unchecked CHEMBL612545	IC50	9.7	9.5	0.2	2
Serine/threonine-protein kinase B-raf CHEMBL5145	IC50	9.3	9.3	0.5	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	0.2	nM	9.7	Raf Activity Assay: Raf and biotinylated Mek, kinase dead, were combined at 2x f...	-
RAF proto-oncogene serine/threonine-protein kinase	IC50	=	0.2	nM	9.7	In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2...	-
RAF proto-oncogene serine/threonine-protein kinase	IC50	=	0.2	nM	9.7	In Vitro Activity Assay: C-Raf TR refers to a truncated C-Raf protein, a Δ1-324 ...	-
Serine/threonine-protein kinase B-raf	IC50	=	0.5	nM	9.3	Raf Activity Assay: Raf and biotinylated Mek, kinase dead, were combined at 2x f...	-
Serine/threonine-protein kinase B-raf	IC50	=	0.5	nM	9.3	In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2...	-
Unchecked	IC50	=	0.5	nM	9.3	In Vitro Activity Assay: C-Raf TR refers to a truncated C-Raf protein, a Δ1-324 ...	-

Data from ChEMBL 36 via Core Engine