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Compound Detail

CHEMBL3290624

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COc1ccc(-c2nc(NN3C(=O)C=C(C)C3=O)c3c(-c4cccs4)csc3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3290624
Phase Preclinical
Structure Type MOL
InChI Key YZQNGKLBJULYDF-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
4.74
ALogP
8
HBA
1
HBD
84.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16N4O3S2
MW 448.53
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.39

Activity Summary

IC50 2 meas. best 5.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.86 5.705 1390.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 1390.0 nM 5.86 Antiinflammatory activity against mouse RAW264.7 cells assessed as reduction of ... 24813730
RAW264.7 IC50 = 2790.0 nM 5.55 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