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Compound Detail

CHEMBL120950

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CN(C(=O)C(NS(=O)(=O)c1ccc2ccccc2c1)c1ccc(C(=N)NN)cc1)C1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL120950
Phase Preclinical
Structure Type MOL
InChI Key NIALXKZFAZNYPR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

479.6
MW (Da)
3.05
ALogP
5
HBA
4
HBD
128.4
PSA (Ų)
0.18
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29N5O3S
MW 479.61
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.16

Activity Summary

Ki 1 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 9.4 9.4 0.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 0.4 nM 9.4 In vitro inhibition constant (Ki) against human thrombin 12904065

Literature References

PubMed DOI Target Context # Activities
12904065 10.1021/jm030025j Prothrombin 1

Data from ChEMBL 36 via Core Engine