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Compound Detail

CHEMBL207034

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COc1cccc(-c2nc(C(N)=O)c(N)o2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL207034
Phase Preclinical
Structure Type MOL
InChI Key VEYGGUPAAHVLRP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

233.2
MW (Da)
1.03
ALogP
5
HBA
2
HBD
104.4
PSA (Ų)
0.82
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H11N3O3
MW 233.23
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -1.04

Activity Summary

IC50 1 meas. best 4.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inhibitor of nuclear factor kappa-B kinase subunit beta
CHEMBL1991
 IC50 4.86 4.86 13900.0 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 beta IC50 = 13900.0 nM 4.86 Inhibition of IKK beta 16686533

Literature References

PubMed DOI Target Context # Activities
16686533 10.1021/jm0510979 Inhibitor of nuclear factor kappa-B kinase subunit beta 1

Data from ChEMBL 36 via Core Engine