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Compound Detail

CHEMBL4741143

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N#CC1(c2ccc(-c3cnc(N)c(-c4ccc(Cl)cc4)c3)cc2)CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4741143
Phase Preclinical
Structure Type MOL
InChI Key KMYJNKQZFICCIK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

373.9
MW (Da)
5.99
ALogP
3
HBA
1
HBD
62.7
PSA (Ų)
0.61
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20ClN3
MW 373.89
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.55

Activity Summary

IC50 1 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
 IC50 5.85 5.85 1426.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase kinase kinase kinase 4 IC50 = 1426.0 nM 5.85 Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 res... 29570292

Literature References

PubMed DOI Target Context # Activities
29570292 10.1021/acs.jmedchem.8b00152 Mitogen-activated protein kinase kinase kinase kinase 4 1

Data from ChEMBL 36 via Core Engine