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Compound Detail

CHEMBL26244

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CN(CCOc1cccc(N(C)S(=O)(=O)c2ccccc2)c1)c1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL26244
Phase Preclinical
Structure Type MOL
InChI Key UHNCXCJRJXTMJR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
3.42
ALogP
5
HBA
0
HBD
62.7
PSA (Ų)
0.58
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 C21H23N3O3S
MW 397.50
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.72

Activity Summary

Ki 1 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 6.2 6.2 631.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 631.0 nM 6.2 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