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Compound Detail

CHEMBL25522

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Cc1cc(OCCNc2ccncc2)cc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL25522
Phase Preclinical
Structure Type MOL
InChI Key UVESJXRHRDBPBC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

429.4
MW (Da)
3.56
ALogP
8
HBA
1
HBD
120.7
PSA (Ų)
0.24
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 C20H19N3O6S
MW 429.45
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.47

Activity Summary

Ki 1 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 8.22 8.22 6.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 6.0 nM 8.22 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