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Compound Detail

CHEMBL402166

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Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Cc3ccc(N4CCCCC4=O)cc3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL402166
Phase Preclinical
Structure Type MOL
InChI Key RASIDBNWCVIECX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

483.4
MW (Da)
4.56
ALogP
7
HBA
1
HBD
107.2
PSA (Ų)
0.42
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 C24H20F3N5O3
MW 483.45
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.31

Activity Summary

Ki 1 meas. best 9.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 9.47 9.47 0.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 0.34 nM 9.47 Inhibition of human factor 10a 18054227

Literature References

PubMed DOI Target Context # Activities
18054227 10.1016/j.bmcl.2007.11.040 Coagulation factor X 1
18054227 10.1016/j.bmcl.2007.11.040 Trypsin 1
18054227 10.1016/j.bmcl.2007.11.040 Plasma 1
18054227 10.1016/j.bmcl.2007.11.040 Caco-2 1

Data from ChEMBL 36 via Core Engine