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Compound Detail

CHEMBL339653

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CCOc1ccc(-c2nc(-c3cc(OC(C)=O)cc(OC(C)=O)c3)cs2)cc1OCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL339653
Phase Preclinical
Structure Type MOL
InChI Key XYDLOEPMHHLMTD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

441.5
MW (Da)
5.13
ALogP
8
HBA
0
HBD
84.0
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23NO6S
MW 441.51
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.83

Activity Summary

IC50 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
 IC50 9.0 9.0 1.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 1.0 nM 9.0 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
7830278 10.1021/jm00002a017 No relevant target 1

Data from ChEMBL 36 via Core Engine