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Compound Detail

CHEMBL461297

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COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(CN(C)C)CC4)cc2)CC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL461297
Phase Preclinical
Structure Type MOL
InChI Key VQMGEUANONTLHB-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
4
PK Parameters
18
Publications
0
Known Names

Molecular Properties

484.5
MW (Da)
4.70
ALogP
5
HBA
0
HBD
50.6
PSA (Ų)
0.51
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 C26H27F3N4O2
MW 484.52
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.91

Activity Summary

Ki 4 meas. best 10.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 10.46 10.46 0.0 2
Plasma
CHEMBL613424
 Ki 8.89 8.89 1.3 1
Prothrombin
CHEMBL204
 Ki 6.72 6.72 191.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 20.0 mL.min-1.kg-1 Canis lupus familiaris
F 53.0 % Canis lupus familiaris
T1/2 1.833 hr Homo sapiens
T1/2 12.0 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 0.035 nM 10.46 Inhibition of human factor 10a 18550370
Coagulation factor X Ki = 0.035 nM 10.46 Binding affinity to human coagulation factor 10a 19046881
Plasma Ki = 1.3 nM 8.89 Anticoagulant activity in human plasma assessed as concentration required to dou... 18550370
Prothrombin Ki = 191.0 nM 6.72 Inhibition of human thrombin 18550370

Literature References

PubMed DOI Target Context # Activities
18550370 10.1016/j.bmcl.2008.05.095 Canis familiaris 4
18550370 10.1016/j.bmcl.2008.05.095 Unchecked 2
18550370 10.1016/j.bmcl.2008.05.095 Plasminogen 1
19046881 10.1016/j.bmcl.2008.11.049 No relevant target 1
19046881 10.1016/j.bmcl.2008.11.049 Caco-2 1
19046881 10.1016/j.bmcl.2008.11.049 Plasma 1
19046881 10.1016/j.bmcl.2008.11.049 Coagulation factor X 1
18550370 10.1016/j.bmcl.2008.05.095 Vitamin K-dependent protein C 1
18550370 10.1016/j.bmcl.2008.05.095 Plasma kallikrein 1
18550370 10.1016/j.bmcl.2008.05.095 Tissue-type plasminogen activator 1
18550370 10.1016/j.bmcl.2008.05.095 Coagulation factor X 1
18550370 10.1016/j.bmcl.2008.05.095 Coagulation factor VII 1
18550370 10.1016/j.bmcl.2008.05.095 Coagulation factor IX 1
18550370 10.1016/j.bmcl.2008.05.095 Liver microsomes 1
18550370 10.1016/j.bmcl.2008.05.095 Caco-2 1
18550370 10.1016/j.bmcl.2008.05.095 Trypsin 1
18550370 10.1016/j.bmcl.2008.05.095 Prothrombin 1
18550370 10.1016/j.bmcl.2008.05.095 Plasma 1

Data from ChEMBL 36 via Core Engine