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Compound Detail

CHEMBL282014

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CC(C)(C)OC(=O)N(CCOc1cccc(NS(=O)(=O)c2ccccc2)c1)c1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL282014
Phase Preclinical
Structure Type MOL
InChI Key VWFMDHVHOZARLY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

469.6
MW (Da)
4.70
ALogP
6
HBA
1
HBD
97.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27N3O5S
MW 469.56
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.69

Activity Summary

Ki 1 meas. best 5.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 5.91 5.91 1230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 1230.0 nM 5.91 Binding affinity towards human thrombin. 12672230

Literature References

PubMed DOI Target Context # Activities
12672230 10.1021/jm021028j Prothrombin 1

Data from ChEMBL 36 via Core Engine