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Compound Detail

CHEMBL460884

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CNCC1(c2ccc(N3CCc4c(C(F)(F)F)nn(-c5ccc(OC)cc5)c4C3=O)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL460884
Phase Preclinical
Structure Type MOL
InChI Key GXPIFAHKQNGNSM-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

470.5
MW (Da)
4.35
ALogP
5
HBA
1
HBD
59.4
PSA (Ų)
0.58
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 C25H25F3N4O2
MW 470.50
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.76

Activity Summary

Ki 3 meas. best 9.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 9.74 9.74 0.2 2
Plasma
CHEMBL613424
 Ki 8.54 8.54 2.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 0.18 nM 9.74 Inhibition of human factor 10a 18550370
Coagulation factor X Ki = 0.18 nM 9.74 Binding affinity to human coagulation factor 10a 19046881
Plasma Ki = 2.9 nM 8.54 Anticoagulant activity in human plasma assessed as concentration required to dou... 18550370

Literature References

PubMed DOI Target Context # Activities
18550370 10.1016/j.bmcl.2008.05.095 Unchecked 2
18550370 10.1016/j.bmcl.2008.05.095 Coagulation factor X 1
18550370 10.1016/j.bmcl.2008.05.095 Plasma 1
18550370 10.1016/j.bmcl.2008.05.095 Trypsin 1
18550370 10.1016/j.bmcl.2008.05.095 Coagulation factor IX 1
18550370 10.1016/j.bmcl.2008.05.095 Coagulation factor VII 1
18550370 10.1016/j.bmcl.2008.05.095 Plasminogen 1
18550370 10.1016/j.bmcl.2008.05.095 Tissue-type plasminogen activator 1
18550370 10.1016/j.bmcl.2008.05.095 Plasma kallikrein 1
18550370 10.1016/j.bmcl.2008.05.095 Vitamin K-dependent protein C 1
19046881 10.1016/j.bmcl.2008.11.049 Coagulation factor X 1
19046881 10.1016/j.bmcl.2008.11.049 Plasma 1
19046881 10.1016/j.bmcl.2008.11.049 Caco-2 1
19046881 10.1016/j.bmcl.2008.11.049 No relevant target 1

Data from ChEMBL 36 via Core Engine