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Compound Detail

CHEMBL4648928

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CN(C)CCN(C)c1ccc(C#CC(C)(O)c2nccs2)cc1Nc1ncnc2[nH]ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4648928
Phase Preclinical
Structure Type MOL
InChI Key FYKHSEZDDIMWHW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

461.6
MW (Da)
3.42
ALogP
8
HBA
3
HBD
93.2
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27N7OS
MW 461.60
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.12

Activity Summary

IC50 1 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase 14
CHEMBL5888
 IC50 6.32 6.32 484.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase kinase kinase 14 IC50 = 484.0 nM 6.32 Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) e... 32479083

Literature References

PubMed DOI Target Context # Activities
32479083 10.1021/acs.jmedchem.0c00055 Mitogen-activated protein kinase kinase kinase 14 1

Data from ChEMBL 36 via Core Engine