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Compound Detail

CHEMBL4063331

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N=C(N)NCCC[C@H](NS(=O)(=O)c1cccc2c1NCCC2)C(=O)N1CCC(CCO)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4063331
Phase Preclinical
Structure Type MOL
InChI Key WCTDDTRLXFWBRY-SFHVURJKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

480.6
MW (Da)
0.58
ALogP
6
HBA
6
HBD
160.6
PSA (Ų)
0.16
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H36N6O4S
MW 480.64
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness -0.39

Activity Summary

Ki 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL4471
 Ki 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 500.0 nM 6.3 Inhibition of bovine plasma thrombin using chromogenix AB as substrate after 30 ... 28850227

Literature References

PubMed DOI Target Context # Activities
28850227 10.1021/acs.jmedchem.7b00315 Prothrombin 1

Data from ChEMBL 36 via Core Engine