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Compound Detail

CHEMBL5970003

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CC(C)(O)C#Cc1cc2c(-c3c[nH]nc3C#N)cn(CC(C)(C)O)c2cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5970003
Phase Preclinical
Structure Type MOL
InChI Key HITNIYHKQWCNBR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

363.4
MW (Da)
2.19
ALogP
6
HBA
3
HBD
110.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N5O2
MW 363.42
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.76

Activity Summary

IC50 1 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inhibitor of nuclear factor kappa-B kinase subunit alpha
CHEMBL3476
 IC50 7.17 7.17 68.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Inhibitor of nuclear factor kappa-B kinase subunit alpha IC50 = 68.0 nM 7.17 Biological Assay : Assay buffer was 50 mM Tris pH 7.5 containing 1 mM EGTA (ethy... -

Data from ChEMBL 36 via Core Engine