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Compound Detail

CHEMBL56941

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O=C(O)CCC/C=C\C[C@@H]1C(NS(=O)(=O)c2ccccc2)C2CC[C@@H]1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL56941
Phase Preclinical
Structure Type MOL
InChI Key PWTCIBWRMQFJBC-LIANOHOESA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

377.5
MW (Da)
3.58
ALogP
3
HBA
2
HBD
83.5
PSA (Ų)
0.51
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 C20H27NO4S
MW 377.51
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 0.39

Activity Summary

IC50 3 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 8.85 8.695 1.4 2
Oryctolagus cuniculus
CHEMBL374
 IC50 8.22 8.22 6.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 1.4 nM 8.85 In vitro inhibitory concentration measured against U-46,619 (30 nM) induced cont... 1829486
Rattus norvegicus IC50 = 2.9 nM 8.54 In vitro inhibitory concentration measured against collagen (4 uML) induced aggr... 1829486
Oryctolagus cuniculus IC50 = 6.0 nM 8.22 In vitro inhibitory concentration measured against U-46,619 (1 uM) induced aggre... 1829486

Literature References

PubMed DOI Target Context # Activities
1829486 10.1021/jm00110a020 Rattus norvegicus 2
1829486 10.1021/jm00110a020 Oryctolagus cuniculus 1

Data from ChEMBL 36 via Core Engine