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Compound Detail

CHEMBL4091071

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O=S(=O)(Nc1ccc(F)c(C#Cc2cnc3[nH]ncc3c2)c1F)c1cccc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4091071
Phase Preclinical
Structure Type MOL
InChI Key MJHHCYZQVTXFMN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

444.9
MW (Da)
4.09
ALogP
4
HBA
2
HBD
87.7
PSA (Ų)
0.47
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H11ClF2N4O2S
MW 444.85
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -2.18

Activity Summary

IC50 1 meas. best 8.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase 20
CHEMBL3886
 IC50 8.29 8.29 5.1 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 = 5.1 nM 8.29 Inhibition of N-terminal GST-tagged recombinant human full-length ZAK expressed ... 28586211

Literature References

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

Data from ChEMBL 36 via Core Engine