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Compound Detail

CHEMBL4079935

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COc1cccc(S(=O)(=O)Nc2ccc(F)c(C#Cc3cnc4[nH]nc(OC)c4c3)c2F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4079935
Phase Preclinical
Structure Type MOL
InChI Key WJONPNKRHKNNAO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

470.5
MW (Da)
3.45
ALogP
6
HBA
2
HBD
106.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16F2N4O4S
MW 470.46
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.80

Activity Summary

IC50 1 meas. best 8.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase 20
CHEMBL3886
 IC50 8.12 8.12 7.5 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 = 7.5 nM 8.12 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