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Compound Detail

CHEMBL381949

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CN(C)Cc1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL381949
Phase Preclinical
Structure Type MOL
InChI Key LDUWBIVGHVTDNA-UHFFFAOYSA-N
6
Targets
7
Activities
2
Assay Types
3
PK Parameters
17
Publications
0
Known Names

Molecular Properties

538.5
MW (Da)
5.73
ALogP
7
HBA
2
HBD
102.2
PSA (Ų)
0.27
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 C27H22F4N6O2
MW 538.51
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -1.68

Activity Summary

Ki 6 meas. best 9.68
IC50 1 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 9.68 9.635 0.2 2
Coagulation factor X
CHEMBL5062
 Ki 9.66 9.66 0.2 1
Prothrombin
CHEMBL204
 Ki 6.52 6.52 300.0 1
Oryctolagus cuniculus
CHEMBL374
 IC50 6.04 6.04 920.0 1
Chymotrypsinogen B
CHEMBL4796
 Ki 5.82 5.82 1500.0 1
Coagulation factor V
CHEMBL3618
 Ki 4.82 4.82 15000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 18.33 mL.min-1.kg-1 Canis lupus familiaris
F 38.0 % Canis lupus familiaris
T1/2 6.6 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 0.21 nM 9.68 Binding affinity to human factor 10a 16434195
Coagulation factor X Ki = 0.22 nM 9.66 Binding affinity to rabbit factor 10a 16434195
Coagulation factor X Ki = 0.26 nM 9.59 Binding affinity to human F10a 16730984
Prothrombin Ki = 300.0 nM 6.52 Binding affinity to human thrombin 16434195
Oryctolagus cuniculus IC50 = 920.0 nM 6.04 Antithrombotic activity in iv dosed rabbit arterio-venous shunt model 16434195
Chymotrypsinogen B Ki = 1500.0 nM 5.82 Binding affinity to human chymotrypsin 16434195
Coagulation factor V Ki = 15000.0 nM 4.82 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 NON-PROTEIN TARGET 2
16434195 10.1016/j.bmcl.2006.01.010 Oryctolagus cuniculus 2
16434195 10.1016/j.bmcl.2006.01.010 Coagulation factor VII 2
16434195 10.1016/j.bmcl.2006.01.010 Coagulation factor X 2
16434195 10.1016/j.bmcl.2006.01.010 Plasminogen 1
16730984 10.1016/j.bmcl.2006.02.069 Coagulation factor X 1
16730984 10.1016/j.bmcl.2006.02.069 Coagulation factor VII/tissue factor 1
16434195 10.1016/j.bmcl.2006.01.010 Chymotrypsinogen B 1
16434195 10.1016/j.bmcl.2006.01.010 Urokinase-type plasminogen activator 1
16434195 10.1016/j.bmcl.2006.01.010 Plasma kallikrein 1
16434195 10.1016/j.bmcl.2006.01.010 Tissue-type plasminogen activator 1
16434195 10.1016/j.bmcl.2006.01.010 Coagulation factor IX 1
16434195 10.1016/j.bmcl.2006.01.010 Coagulation factor V 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 Caco-2 1

Data from ChEMBL 36 via Core Engine