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Compound Detail

CHEMBL298891

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NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2CC(c3ccc(O)cc3)=NO2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL298891
Phase Preclinical
Structure Type MOL
InChI Key QJMJIMCIHCYGLU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
2.84
ALogP
6
HBA
3
HBD
131.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19N3O5S
MW 437.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.17

Activity Summary

Ki 1 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 22000.0 nM 4.66 Binding affinity against the Factor Xa (FXa) 12729667

Literature References

PubMed DOI Target Context # Activities
12729667 10.1016/s0960-894x(03)00130-6 Coagulation factor X 1

Data from ChEMBL 36 via Core Engine