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Compound Detail

CHEMBL4457468

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Nc1ccc(-c2cn(-c3c(F)ccc(NS(=O)(=O)c4cccc(Cl)c4)c3F)nn2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4457468
Phase Preclinical
Structure Type MOL
InChI Key NGSHIRNMRKRWQI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

462.9
MW (Da)
3.64
ALogP
7
HBA
2
HBD
115.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H13ClF2N6O2S
MW 462.87
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.94

Activity Summary

IC50 1 meas. best 7.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase 20
CHEMBL3886
 IC50 7.33 7.33 46.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase kinase kinase 20 IC50 = 46.2 nM 7.33 Inhibition of N-terminal GST-tagged recombinant human full-length ZAK expressed ... 31244114

Literature References

PubMed DOI Target Context # Activities
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