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Compound Detail

CHEMBL386463

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Cc1nn(-c2ccc3onc(N)c3c2)c2c(=O)n(-c3ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc3)c(C)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL386463
Phase Preclinical
Structure Type MOL
InChI Key POCPCDOLJIBGGA-XMMPIXPASA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

547.6
MW (Da)
4.15
ALogP
10
HBA
2
HBD
128.2
PSA (Ų)
0.33
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H29N7O3
MW 547.62
Aromatic Rings 6
Heavy Atoms 41
NP-Likeness -1.32

Activity Summary

Ki 4 meas. best 9.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 9.43 9.43 0.4 1
Coagulation factor X
CHEMBL5062
 Ki 9.23 9.23 0.6 1
Prothrombin
CHEMBL204
 Ki 6.61 6.61 245.0 1
Chymotrypsinogen B
CHEMBL4796
 Ki 6.24 6.24 580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 0.37 nM 9.43 Binding affinity to human f10a 16870435
Coagulation factor X Ki = 0.59 nM 9.23 Binding affinity to rabbit f10a 16870435
Prothrombin Ki = 245.0 nM 6.61 Binding affinity to human thrombin 16870435
Chymotrypsinogen B Ki = 580.0 nM 6.24 Binding affinity to human chymotrypsin 16870435

Literature References

PubMed DOI Target Context # Activities
16870435 10.1016/j.bmcl.2006.07.002 Unchecked 6
16870435 10.1016/j.bmcl.2006.07.002 Coagulation factor X 3
16870435 10.1016/j.bmcl.2006.07.002 Oryctolagus cuniculus 3
16870435 10.1016/j.bmcl.2006.07.002 Coagulation factor VII/tissue factor 2
16870435 10.1016/j.bmcl.2006.07.002 Coagulation factor IX 1
16870435 10.1016/j.bmcl.2006.07.002 Vitamin K-dependent protein C 1
16870435 10.1016/j.bmcl.2006.07.002 Trypsin 1
16870435 10.1016/j.bmcl.2006.07.002 Prothrombin 1
16870435 10.1016/j.bmcl.2006.07.002 Plasminogen 1
16870435 10.1016/j.bmcl.2006.07.002 Urokinase-type plasminogen activator 1
16870435 10.1016/j.bmcl.2006.07.002 Chymotrypsinogen B 1
16870435 10.1016/j.bmcl.2006.07.002 Tissue-type plasminogen activator 1
16870435 10.1016/j.bmcl.2006.07.002 Thrombin and coagulation factor X 1
16870435 10.1016/j.bmcl.2006.07.002 Coagulation factor IX and X 1
16870435 10.1016/j.bmcl.2006.07.002 Coagulation factor VII and X 1
16870435 10.1016/j.bmcl.2006.07.002 Coagulation factor X and plasma kallikrein 1

Data from ChEMBL 36 via Core Engine