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Compound Detail

CHEMBL378093

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Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CC[C@@H](O)C5)cc3)CC4)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL378093
Phase Preclinical
Structure Type MOL
InChI Key DFRIQJHMGZBFOM-JOCHJYFZSA-N
4
Targets
11
Activities
2
Assay Types
10
PK Parameters
20
Publications
0
Known Names

Molecular Properties

588.6
MW (Da)
5.05
ALogP
8
HBA
2
HBD
113.7
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 C31H27F3N6O3
MW 588.59
Aromatic Rings 5
Heavy Atoms 43
NP-Likeness -1.12

Activity Summary

Ki 8 meas. best 10.52
IC50 3 meas. best 6.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 10.52 10.52 0.0 5
Coagulation factor X
CHEMBL5062
 Ki 10.22 10.22 0.1 1
Prothrombin
CHEMBL204
 Ki 7.46 7.46 35.0 2
Oryctolagus cuniculus
CHEMBL374
 IC50 6.87 6.8633 135.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 5.833 mL.min-1.kg-1 Canis lupus familiaris
CL 5.833 mL.min-1.kg-1 Canis lupus familiaris
CL 5.833 mL.min-1.kg-1 Canis lupus familiaris
F 82.0 % Canis lupus familiaris
F 82.0 % Canis lupus familiaris
F 82.0 % Canis lupus familiaris
T1/2 5.1 hr Canis lupus familiaris
T1/2 5.1 hr Canis lupus familiaris
T1/2 0.7 hr Homo sapiens
T1/2 5.1 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 0.03 nM 10.52 Binding affinity to human F10a 16730984
Coagulation factor X Ki = 0.03 nM 10.52 Binding affinity to human factor Xa 16963264
Coagulation factor X Ki = 0.03 nM 10.52 Binding affinity to human F10a 17914785
Coagulation factor X Ki = 0.03 nM 10.52 Inhibition of human factor 10a 18054227
Coagulation factor X Ki = 0.03 nM 10.52 Inhibition of factor 10a 20503967
Coagulation factor X Ki = 0.06 nM 10.22 Binding affinity to rabbit F10a 17914785
Prothrombin Ki = 35.0 nM 7.46 Binding affinity to human F2a 16730984
Prothrombin Ki = 35.0 nM 7.46 Inhibition of human thrombin 18054227
Oryctolagus cuniculus IC50 = 135.0 nM 6.87 Antithrombotic activity in rabbit arterio-venous shunt thrombosis model 16730984
Oryctolagus cuniculus IC50 = 135.0 nM 6.87 Inhibition of thrombus formation in rabbit AV shunt thrombosis model 16963264
Oryctolagus cuniculus IC50 = 140.0 nM 6.85 Inhibition of thrombus formation in rabbit arteriovenous shunt thrombosis model 17914785

Literature References

PubMed DOI Target Context # Activities
17914785 10.1021/jm070245n Canis familiaris 4
16963264 10.1016/j.bmcl.2006.08.027 Canis familiaris 4
16730984 10.1016/j.bmcl.2006.02.069 Canis familiaris 4
17914785 10.1021/jm070245n Coagulation factor X 2
16730984 10.1016/j.bmcl.2006.02.069 Caco-2 1
16963264 10.1016/j.bmcl.2006.08.027 Caco-2 1
16963264 10.1016/j.bmcl.2006.08.027 Plasma 1
20503967 10.1021/jm100146h NON-PROTEIN TARGET 1
16730984 10.1016/j.bmcl.2006.02.069 ADMET 1
16730984 10.1016/j.bmcl.2006.02.069 Coagulation factor VII/tissue factor 1
16730984 10.1016/j.bmcl.2006.02.069 Coagulation factor X 1
16730984 10.1016/j.bmcl.2006.02.069 Prothrombin 1
16730984 10.1016/j.bmcl.2006.02.069 Tissue-type plasminogen activator 1
16730984 10.1016/j.bmcl.2006.02.069 Oryctolagus cuniculus 1
16730984 10.1016/j.bmcl.2006.02.069 Trypsin 1
16730984 10.1016/j.bmcl.2006.02.069 Plasma kallikrein 1
16730984 10.1016/j.bmcl.2006.02.069 Vitamin K-dependent protein C 1
16730984 10.1016/j.bmcl.2006.02.069 Coagulation factor IX 1
16730984 10.1016/j.bmcl.2006.02.069 Coagulation factor VII 1
16730984 10.1016/j.bmcl.2006.02.069 Plasminogen 1

Data from ChEMBL 36 via Core Engine