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Compound Detail

CHEMBL273645

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CN(C(=O)[C@H](Cc1ccc(C(N)NN)cc1)NS(=O)(=O)Cc1ccccc1)C1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL273645
Phase Preclinical
Structure Type MOL
InChI Key CWIQDOZXBVFZKT-HMTLIYDFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

459.6
MW (Da)
1.54
ALogP
6
HBA
4
HBD
130.6
PSA (Ų)
0.24
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H33N5O3S
MW 459.62
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.88

Activity Summary

Ki 1 meas. best 7.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 7.74 7.74 18.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 18.4 nM 7.74 Binding affinity was determined against human thrombin 11297451

Literature References

PubMed DOI Target Context # Activities
11297451 10.1021/jm000405u Prothrombin 1

Data from ChEMBL 36 via Core Engine