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Compound Detail

CHEMBL436766

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Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc3F)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL436766
Phase Preclinical
Structure Type MOL
InChI Key HQBRJIGJLJDFHY-LJQANCHMSA-N
5
Targets
5
Activities
2
Assay Types
3
PK Parameters
15
Publications
0
Known Names

Molecular Properties

580.5
MW (Da)
5.24
ALogP
8
HBA
3
HBD
122.4
PSA (Ų)
0.23
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H24F4N6O3
MW 580.54
Aromatic Rings 5
Heavy Atoms 42
NP-Likeness -1.61

Activity Summary

Ki 4 meas. best 9.8
IC50 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 9.8 9.8 0.2 1
Coagulation factor X
CHEMBL5062
 Ki 9.77 9.77 0.2 1
Oryctolagus cuniculus
CHEMBL374
 IC50 7.3 7.3 50.0 1
Prothrombin
CHEMBL204
 Ki 6.4 6.4 400.0 1
Coagulation factor V
CHEMBL3618
 Ki 5.24 5.24 5700.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 12.67 mL.min-1.kg-1 Canis lupus familiaris
F 43.0 % Canis lupus familiaris
T1/2 6.5 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 0.16 nM 9.8 Binding affinity to human factor 10a 16434195
Coagulation factor X Ki = 0.17 nM 9.77 Binding affinity to rabbit factor 10a 16434195
Oryctolagus cuniculus IC50 = 50.0 nM 7.3 Antithrombotic activity in iv dosed rabbit arterio-venous shunt model 16434195
Prothrombin Ki = 400.0 nM 6.4 Binding affinity to human thrombin 16434195
Coagulation factor V Ki = 5700.0 nM 5.24 Binding affinity to human aPC 16434195

Literature References

PubMed DOI Target Context # Activities
16434195 10.1016/j.bmcl.2006.01.010 Canis familiaris 4
16434195 10.1016/j.bmcl.2006.01.010 Coagulation factor X 2
16434195 10.1016/j.bmcl.2006.01.010 NON-PROTEIN TARGET 2
16434195 10.1016/j.bmcl.2006.01.010 Coagulation factor VII 2
16434195 10.1016/j.bmcl.2006.01.010 Oryctolagus cuniculus 2
16434195 10.1016/j.bmcl.2006.01.010 Caco-2 1
16434195 10.1016/j.bmcl.2006.01.010 Trypsin 1
16434195 10.1016/j.bmcl.2006.01.010 Prothrombin 1
16434195 10.1016/j.bmcl.2006.01.010 Coagulation factor V 1
16434195 10.1016/j.bmcl.2006.01.010 Coagulation factor IX 1
16434195 10.1016/j.bmcl.2006.01.010 Plasminogen 1
16434195 10.1016/j.bmcl.2006.01.010 Tissue-type plasminogen activator 1
16434195 10.1016/j.bmcl.2006.01.010 Plasma kallikrein 1
16434195 10.1016/j.bmcl.2006.01.010 Urokinase-type plasminogen activator 1
16434195 10.1016/j.bmcl.2006.01.010 Chymotrypsinogen B 1

Data from ChEMBL 36 via Core Engine