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Compound Detail

CHEMBL384526

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COc1ccc(-n2nc(C(N)=O)c3ncn(-c4ccc(-c5ccccc5CN5CCCC5)cc4)c(=O)c32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL384526
Phase Preclinical
Structure Type MOL
InChI Key YJVFQVDWQUJXRE-UHFFFAOYSA-N
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

520.6
MW (Da)
3.94
ALogP
8
HBA
1
HBD
108.3
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H28N6O3
MW 520.59
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -1.12

Activity Summary

Ki 5 meas. best 9.0
IC50 1 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL5062
 Ki 9.0 9.0 1.0 1
Coagulation factor X
CHEMBL244
 Ki 8.96 8.96 1.1 2
Oryctolagus cuniculus
CHEMBL374
 IC50 5.92 5.92 1200.0 1
Prothrombin
CHEMBL204
 Ki 5.8 5.8 1600.0 1
Chymotrypsinogen B
CHEMBL4796
 Ki 5.1 5.1 7930.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 1.0 nM 9.0 Binding affinity to rabbit f10a 16682200
Coagulation factor X Ki = 1.1 nM 8.96 Binding affinity to human f10a 16682200
Coagulation factor X Ki = 1.1 nM 8.96 Inhibition of factor 10a 20503967
Oryctolagus cuniculus IC50 = 1200.0 nM 5.92 Inhibition of thrombus formation in iv dosed rabbit arterio-venous shunt model 16682200
Prothrombin Ki = 1600.0 nM 5.8 Binding affinity to thrombin 16682200
Chymotrypsinogen B Ki = 7930.0 nM 5.1 Binding affinity to chymotrypsin 16682200

Literature References

PubMed DOI Target Context # Activities
16682200 10.1016/j.bmcl.2006.04.044 Unchecked 6
16682200 10.1016/j.bmcl.2006.04.044 Oryctolagus cuniculus 2
16682200 10.1016/j.bmcl.2006.04.044 Coagulation factor VII/tissue factor 2
16682200 10.1016/j.bmcl.2006.04.044 Coagulation factor X 2
20503967 10.1021/jm100146h NON-PROTEIN TARGET 1
16682200 10.1016/j.bmcl.2006.04.044 Molecular identity unknown 1
20503967 10.1021/jm100146h Coagulation factor X 1
16682200 10.1016/j.bmcl.2006.04.044 NON-PROTEIN TARGET 1
16682200 10.1016/j.bmcl.2006.04.044 Prothrombin 1
16682200 10.1016/j.bmcl.2006.04.044 Trypsin 1
16682200 10.1016/j.bmcl.2006.04.044 Vitamin K-dependent protein C 1
16682200 10.1016/j.bmcl.2006.04.044 Coagulation factor IX 1
16682200 10.1016/j.bmcl.2006.04.044 Coagulation factor VII 1
16682200 10.1016/j.bmcl.2006.04.044 Plasminogen 1
16682200 10.1016/j.bmcl.2006.04.044 Tissue-type plasminogen activator 1
16682200 10.1016/j.bmcl.2006.04.044 Urokinase-type plasminogen activator 1
16682200 10.1016/j.bmcl.2006.04.044 Chymotrypsinogen B 1
16682200 10.1016/j.bmcl.2006.04.044 Coagulation factor IX and X 1
16682200 10.1016/j.bmcl.2006.04.044 Coagulation factor VII and X 1
16682200 10.1016/j.bmcl.2006.04.044 Coagulation factor X and plasma kallikrein 1

Data from ChEMBL 36 via Core Engine