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Compound Detail

CHEMBL162929

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CC(C)N(C)C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL162929
Phase Preclinical
Structure Type MOL
InChI Key PBLPUDJCDQGVPM-QHCPKHFHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

439.6
MW (Da)
3.05
ALogP
4
HBA
2
HBD
92.5
PSA (Ų)
0.56
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 C24H29N3O3S
MW 439.58
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.88

Activity Summary

Ki 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 6.22 6.22 600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 600.0 nM 6.22 Inhibition constant was evaluated for inhibitory activity against the blood coag... 9871532

Literature References

PubMed DOI Target Context # Activities
9871532 10.1016/s0960-894x(98)00114-0 Prothrombin 1

Data from ChEMBL 36 via Core Engine