Compound Detail

CHEMBL3264001

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CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4cnccn4)cc3oc2=O)c1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3264001
Phase	Preclinical
Structure Type	MOL
InChI Key	KZZVDCJDNUXICL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

471.5

MW (Da)

2.68

ALogP

HBA

HBD

136.3

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906	IC50	7.25	7.25	56.0	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	IC50	6.19	6.19	650.0	1
HCT-116 CHEMBL394	IC50	6.05	6.05	900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RAF proto-oncogene serine/threonine-protein kinase	IC50	=	56.0	nM	7.25	Inhibition of truncated active C-Raf (unknown origin) assessed as MEK1 phosphory...	24900832
Dual specificity mitogen-activated protein kinase kinase 1	IC50	=	650.0	nM	6.19	Inhibition of constitutively active MEK1 S218E,S222E mutant (unknown origin) ass...	24900832
HCT-116	IC50	=	900.0	nM	6.05	Inhibition of human HCT116 cell growth after 96 hrs by counting kit-8 analysis	24900832

PubMed	DOI	Target Context	# Activities
24900832	10.1021/ml400379x	HCT-116	1
24900832	10.1021/ml400379x	RAF proto-oncogene serine/threonine-protein kinase	1
24900832	10.1021/ml400379x	Dual specificity mitogen-activated protein kinase kinase 1	1

Data from ChEMBL 36 via Core Engine