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Compound Detail

CHEMBL101858

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CC(C)c1cccc(C(C)C)c1-n1sc2ncccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL101858
Phase Preclinical
Structure Type MOL
InChI Key POFKYHKGBXJQGG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

312.4
MW (Da)
4.69
ALogP
4
HBA
0
HBD
34.9
PSA (Ų)
0.70
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 C18H20N2OS
MW 312.44
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.81

Activity Summary

IC50 1 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bos taurus
CHEMBL613489
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bos taurus IC50 = 12000.0 nM 4.92 In vitro inhibition of human recombinant IL-1-beta-induced breakdown of bovine c... 7932530

Literature References

PubMed DOI Target Context # Activities
7932530 10.1021/jm00045a012 Bos taurus 1

Data from ChEMBL 36 via Core Engine