Compound Detail

CHEMBL4096439

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COc1n[nH]c2ncc(C#Cc3c(F)ccc(NS(=O)(=O)c4cccc(Cl)c4)c3F)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4096439
Phase	Preclinical
Structure Type	MOL
InChI Key	NEDXWYOBFJNWEA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

474.9

MW (Da)

4.10

ALogP

HBA

HBD

97.0

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	IC50	8.38	8.105	4.2	2
Serine/threonine-protein kinase B-raf CHEMBL5145	IC50	6.04	6.04	901.8	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase kinase kinase 20	IC50	=	4.2	nM	8.38	Inhibition of N-terminal GST-tagged recombinant human full-length ZAK expressed ...	28586211
Mitogen-activated protein kinase kinase kinase 20	IC50	=	14.7	nM	7.83	Inhibition of N-terminal GST-tagged recombinant human full-length ZAK expressed ...	31244114
Serine/threonine-protein kinase B-raf	IC50	=	901.8	nM	6.04	Inhibition of recombinant human B-RAF V600E mutant using Ser/Thr3 as substrate a...	28586211

PubMed	DOI	Target Context	# Activities
28586211	10.1021/acs.jmedchem.7b00572	Serine/threonine-protein kinase B-raf	2
28586211	10.1021/acs.jmedchem.7b00572	Mitogen-activated protein kinase kinase kinase 20	1
31244114	10.1021/acs.jmedchem.9b00664	Serine/threonine-protein kinase B-raf	1
31244114	10.1021/acs.jmedchem.9b00664	Mitogen-activated protein kinase kinase kinase 20	1

Data from ChEMBL 36 via Core Engine