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Compound Detail

CHEMBL438647

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Cc1nc2c(C(F)(F)F)nn(-c3ccc4onc(N)c4c3)c2c(=O)n1-c1ccc(-c2ccccc2CN(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL438647
Phase Preclinical
Structure Type MOL
InChI Key LUFLMQPOYZXEPI-UHFFFAOYSA-N
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

559.5
MW (Da)
5.35
ALogP
9
HBA
1
HBD
108.0
PSA (Ų)
0.30
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H24F3N7O2
MW 559.55
Aromatic Rings 6
Heavy Atoms 41
NP-Likeness -1.31

Activity Summary

Ki 5 meas. best 9.77
IC50 1 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 9.77 9.77 0.2 2
Coagulation factor X
CHEMBL5062
 Ki 9.7 9.7 0.2 1
Prothrombin
CHEMBL204
 Ki 6.89 6.89 130.0 1
Oryctolagus cuniculus
CHEMBL374
 IC50 6.54 6.54 290.0 1
Coagulation factor IX
CHEMBL2016
 Ki 4.43 4.43 37000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 0.17 nM 9.77 Binding affinity to human f10a 16870435
Coagulation factor X Ki = 0.17 nM 9.77 Inhibition of factor 10a 20503967
Coagulation factor X Ki = 0.2 nM 9.7 Binding affinity to rabbit f10a 16870435
Prothrombin Ki = 130.0 nM 6.89 Binding affinity to human thrombin 16870435
Oryctolagus cuniculus IC50 = 290.0 nM 6.54 Inhibition of thrombus formation in iv dosed rabbit arterio-venous shunt model 16870435
Coagulation factor IX Ki = 37000.0 nM 4.43 Binding affinity to human f9a 16870435

Literature References

PubMed DOI Target Context # Activities
16870435 10.1016/j.bmcl.2006.07.002 Unchecked 6
16870435 10.1016/j.bmcl.2006.07.002 Coagulation factor X 3
16870435 10.1016/j.bmcl.2006.07.002 Oryctolagus cuniculus 3
16870435 10.1016/j.bmcl.2006.07.002 Coagulation factor VII/tissue factor 2
16870435 10.1016/j.bmcl.2006.07.002 Tissue-type plasminogen activator 1
20503967 10.1021/jm100146h NON-PROTEIN TARGET 1
20503967 10.1021/jm100146h Coagulation factor X 1
16870435 10.1016/j.bmcl.2006.07.002 Coagulation factor X and plasma kallikrein 1
16870435 10.1016/j.bmcl.2006.07.002 Coagulation factor VII and X 1
16870435 10.1016/j.bmcl.2006.07.002 Coagulation factor IX and X 1
16870435 10.1016/j.bmcl.2006.07.002 Thrombin and coagulation factor X 1
16870435 10.1016/j.bmcl.2006.07.002 Coagulation factor IX 1
16870435 10.1016/j.bmcl.2006.07.002 Chymotrypsinogen B 1
16870435 10.1016/j.bmcl.2006.07.002 Urokinase-type plasminogen activator 1
16870435 10.1016/j.bmcl.2006.07.002 Plasminogen 1
16870435 10.1016/j.bmcl.2006.07.002 Prothrombin 1
16870435 10.1016/j.bmcl.2006.07.002 Trypsin 1
16870435 10.1016/j.bmcl.2006.07.002 Vitamin K-dependent protein C 1

Data from ChEMBL 36 via Core Engine