Compound Detail

CHEMBL5077227

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COc1ccc(-c2nc3sccn3c2-c2ccnc(NCCNS(=O)(=O)c3ccc(C)cc3)n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5077227
Phase	Preclinical
Structure Type	MOL
InChI Key	WLGJWOWUNPXNSS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

520.6

MW (Da)

4.23

ALogP

HBA

HBD

110.5

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase B-raf CHEMBL5145	IC50	4.72	4.65	19250.0	2
RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906	IC50	4.67	4.67	21330.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase B-raf	IC50	=	19250.0	nM	4.72	Inhibition of human wild type BRAF using myelin basic protein as substrate in pr...	33999621
RAF proto-oncogene serine/threonine-protein kinase	IC50	=	21330.0	nM	4.67	Inhibition of human wild type CRAF using myelin basic protein as substrate in pr...	33999621
Serine/threonine-protein kinase B-raf	IC50	=	26560.0	nM	4.58	Inhibition of human BRAF V600E mutant using myelin basic protein as substrate in...	33999621

PubMed	DOI	Target Context	# Activities
33999621	10.1021/acs.jmedchem.1c00230	Serine/threonine-protein kinase B-raf	4
33999621	10.1021/acs.jmedchem.1c00230	RAF proto-oncogene serine/threonine-protein kinase	2
33999621	10.1021/acs.jmedchem.1c00230	L132	1
33999621	10.1021/acs.jmedchem.1c00230	BJ	1

Data from ChEMBL 36 via Core Engine