Compound Detail

CHEMBL4215872

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Cn1cc(NC(=O)Cn2ccc(-c3cccc(Cl)c3)n2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4215872
Phase	Preclinical
Structure Type	MOL
InChI Key	SRNASEJQOUXIEL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

315.8

MW (Da)

2.58

ALogP

HBA

HBD

64.7

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.78

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase B-raf CHEMBL2331061	IC50	5.78	5.78	1670.0	1
A-375 CHEMBL613859	IC50	4.78	4.78	16780.0	1
HT-29 CHEMBL384	IC50	4.65	4.65	22560.0	1
Unchecked CHEMBL612545	IC50	4.55	4.55	27890.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase B-raf	IC50	=	1670.0	nM	5.78	Inhibition of full-length GST-tagged mouse BRAF V600E mutant using recombinant h...	29934244
A-375	IC50	=	16780.0	nM	4.78	Antiproliferative activity against human A375 cells harboring BRAF V600E mutant ...	29934244
HT-29	IC50	=	22560.0	nM	4.65	Antiproliferative activity against human HT-29 cells harboring BRAF V600E mutant...	29934244
Unchecked	IC50	=	27890.0	nM	4.55	Antiproliferative activity against human WM1361 cells harboring wild-type BRAF a...	29934244

PubMed	DOI	Target Context	# Activities
29934244	10.1016/j.bmcl.2018.06.028	Serine/threonine-protein kinase B-raf	1
29934244	10.1016/j.bmcl.2018.06.028	Unchecked	1
29934244	10.1016/j.bmcl.2018.06.028	A-375	1
29934244	10.1016/j.bmcl.2018.06.028	HT-29	1

Data from ChEMBL 36 via Core Engine