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Compound Detail

CHEMBL5894633

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CC(C)(O)C#Cc1cc2c(-c3cn[nH]c3)cn(CC3COC3)c2cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5894633
Phase Preclinical
Structure Type MOL
InChI Key GXEULFOFAXSGHZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
2.20
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N4O2
MW 336.39
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.70

Activity Summary

IC50 1 meas. best 7.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inhibitor of nuclear factor kappa-B kinase subunit alpha
CHEMBL3476
 IC50 7.06 7.06 88.0 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 = 88.0 nM 7.06 Biological Assay : Assay buffer was 50 mM Tris pH 7.5 containing 1 mM EGTA (ethy... -

Data from ChEMBL 36 via Core Engine