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Compound Detail

CHEMBL351742

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CC(=O)Oc1ccccc1C(=O)OCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL351742
Phase Preclinical
Structure Type MOL
InChI Key UCKTXIAOIVARNQ-UHFFFAOYSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

462.4
MW (Da)
1.69
ALogP
10
HBA
0
HBD
148.9
PSA (Ų)
0.20
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N2O9S
MW 462.44
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.73

Activity Summary

IC50 6 meas. best 10.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
 IC50 10.86 10.85 0.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 0.0138 nM 10.86 Inhibition of ADP-induced human platelet rich plasma aggregation in presence of ... 12593655
Homo sapiens IC50 = 0.01445 nM 10.84 Inhibition of collagen-induced human platelet rich plasma aggregation in presenc... 12593655

Literature References

PubMed DOI Target Context # Activities
12593655 10.1021/jm020969t Homo sapiens 8
12593655 10.1021/jm020969t Unchecked 1

Data from ChEMBL 36 via Core Engine