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Compound Detail

CHEMBL4080860

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COc1n[nH]c2ncc(C#Cc3c(F)ccc(NS(=O)(=O)c4cccc(Br)c4)c3F)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4080860
Phase Preclinical
Structure Type MOL
InChI Key PJGQKTLXZJMPIM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

519.3
MW (Da)
4.21
ALogP
5
HBA
2
HBD
97.0
PSA (Ų)
0.39
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H13BrF2N4O3S
MW 519.33
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.90

Activity Summary

IC50 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase 20
CHEMBL3886
 IC50 8.3 8.3 5.0 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 = 5.0 nM 8.3 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