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Compound Detail

CHEMBL118850

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COc1ccc(C(=O)c2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL118850
Phase Preclinical
Structure Type MOL
InChI Key GXJUSZGBRXHIAG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
3.94
ALogP
6
HBA
1
HBD
77.5
PSA (Ų)
0.66
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 C21H18N2O4S
MW 394.45
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.92

Activity Summary

IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 1000.0 nM 6.0 In vitro inhibitory activity against superoxide production from human neutrophil... 7830278

Literature References

PubMed DOI Target Context # Activities
7830278 10.1021/jm00002a017 Homo sapiens 1

Data from ChEMBL 36 via Core Engine