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Compound Detail

CHEMBL213865

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Cc1nn(-c2ccc3onc(N)c3c2)c2c(=O)n(-c3ccc(-c4ccccc4CN(C)C)cc3)c(C)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL213865
Phase Preclinical
Structure Type MOL
InChI Key HSCKUOWMBQOWFF-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

505.6
MW (Da)
4.64
ALogP
9
HBA
1
HBD
108.0
PSA (Ų)
0.36
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 C29H27N7O2
MW 505.58
Aromatic Rings 6
Heavy Atoms 38
NP-Likeness -1.37

Activity Summary

Ki 6 meas. best 9.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 9.57 9.57 0.3 1
Coagulation factor X
CHEMBL5062
 Ki 9.52 9.52 0.3 1
Prothrombin
CHEMBL204
 Ki 6.52 6.52 305.0 1
Chymotrypsinogen B
CHEMBL4796
 Ki 6.02 6.02 960.0 1
Vitamin K-dependent protein C
CHEMBL4444
 Ki 4.72 4.72 19000.0 1
Tissue-type plasminogen activator
CHEMBL1873
 Ki 4.64 4.64 23000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 0.27 nM 9.57 Binding affinity to human f10a 16870435
Coagulation factor X Ki = 0.3 nM 9.52 Binding affinity to rabbit f10a 16870435
Prothrombin Ki = 305.0 nM 6.52 Binding affinity to human thrombin 16870435
Chymotrypsinogen B Ki = 960.0 nM 6.02 Binding affinity to human chymotrypsin 16870435
Vitamin K-dependent protein C Ki = 19000.0 nM 4.72 Binding affinity to human activated protein C 16870435
Tissue-type plasminogen activator Ki = 23000.0 nM 4.64 Binding affinity to human tPA 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 Oryctolagus cuniculus 3
16870435 10.1016/j.bmcl.2006.07.002 Coagulation factor X 3
16870435 10.1016/j.bmcl.2006.07.002 No relevant target 2
16870435 10.1016/j.bmcl.2006.07.002 Coagulation factor VII/tissue factor 2
16870435 10.1016/j.bmcl.2006.07.002 Coagulation factor X and plasma kallikrein 1
16870435 10.1016/j.bmcl.2006.07.002 Prothrombin 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 IX and X 1
16870435 10.1016/j.bmcl.2006.07.002 Thrombin and coagulation factor X 1
16870435 10.1016/j.bmcl.2006.07.002 Vitamin K-dependent protein C 1
16870435 10.1016/j.bmcl.2006.07.002 Coagulation factor IX 1
16870435 10.1016/j.bmcl.2006.07.002 Plasminogen 1
16870435 10.1016/j.bmcl.2006.07.002 Tissue-type plasminogen activator 1
16870435 10.1016/j.bmcl.2006.07.002 Urokinase-type plasminogen activator 1
16870435 10.1016/j.bmcl.2006.07.002 Trypsin 1
16870435 10.1016/j.bmcl.2006.07.002 Chymotrypsinogen B 1

Data from ChEMBL 36 via Core Engine