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Compound Detail

CHEMBL3290622

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CC1=CC(=O)N(Nc2nc(-c3ccco3)nc3scc(-c4cccs4)c23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3290622
Phase Preclinical
Structure Type MOL
InChI Key BTFLORLRXUAQLV-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
4.32
ALogP
8
HBA
1
HBD
88.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H12N4O3S2
MW 408.46
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.65

Activity Summary

IC50 2 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.4 5.34 3960.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 3960.0 nM 5.4 Antiinflammatory activity against mouse RAW264.7 cells assessed as reduction of ... 24813730
RAW264.7 IC50 = 5250.0 nM 5.28 Antiinflammatory activity against mouse RAW264.7 cells assessed as reduction of ... 24813730

Literature References

PubMed DOI Target Context # Activities
24813730 10.1016/j.bmcl.2014.04.058 Inhibitor of nuclear factor kappa-B kinase subunit beta 2
24813730 10.1016/j.bmcl.2014.04.058 RAW264.7 2

Data from ChEMBL 36 via Core Engine