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Compound Detail

CHEMBL5203831

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COc1cc(OC)c2c(c1)C(=O)CC2c1ccc(SC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5203831
Phase Preclinical
Structure Type MOL
InChI Key NQYILZLUCFHKQX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
4.14
ALogP
4
HBA
0
HBD
35.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18O3S
MW 314.41
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.20

Activity Summary

IC50 1 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.41 5.41 3920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 3920.0 nM 5.41 Inhibition of LPS-induced TNFalpha production in mouse RAW264.7 cells preincubat... 35442672

Literature References

PubMed DOI Target Context # Activities
35442672 10.1021/acs.jmedchem.1c02198 RAW264.7 2

Data from ChEMBL 36 via Core Engine