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Compound Detail

CHEMBL118836

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N=C(N)c1cccc(CN2CCC[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL118836
Phase Preclinical
Structure Type MOL
InChI Key GCVLSDAEZKCYJT-NRFANRHFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
2.59
ALogP
4
HBA
3
HBD
116.3
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N4O3S
MW 436.54
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.16

Activity Summary

Ki 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 1300.0 nM 5.89 Compound was evaluated for the inhibition of human Coagulation factor Xa 10479288

Literature References

PubMed DOI Target Context # Activities
10479288 10.1021/jm990040h Coagulation factor X 1
10479288 10.1021/jm990040h Prothrombin 1
10479288 10.1021/jm990040h Trypsin II 1

Data from ChEMBL 36 via Core Engine