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Compound Detail

CHEMBL3349045

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COCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3349045
Phase Preclinical
Structure Type MOL
InChI Key OPOYAWWWOKBVEB-FXDMDENDSA-N
10
Targets
15
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

659.6
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H50BN3O7
MW 659.63

Activity Summary

Ki 15 meas. best 10.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 10.55 8.384 0.0 5
Serine protease 1
CHEMBL3769
 Ki 9.17 9.17 0.7 1
Chymotrypsinogen A
CHEMBL3314
 Ki 8.92 8.92 1.2 1
Unchecked
CHEMBL612545
 Ki 8.68 8.68 2.1 1
Chymotrypsin-like elastase family member 2A
CHEMBL2407
 Ki 8.51 8.51 3.1 1
Coagulation factor X
CHEMBL244
 Ki 8.51 8.51 3.1 1
Cathepsin G
CHEMBL4071
 Ki 8.41 8.41 3.9 1
Kallikrein-1
CHEMBL2319
 Ki 8.21 8.21 6.1 1
Plasminogen
CHEMBL1801
 Ki 8.11 8.11 7.8 1
Urokinase-type plasminogen activator
CHEMBL3286
 Ki 7.09 7.09 81.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 0.028 nM 10.55 Binding affinity against gamma thrombin 7739010
Serine protease 1 Ki = 0.67 nM 9.17 Binding affinity against Trypsin 7739010
Chymotrypsinogen A Ki = 1.21 nM 8.92 Binding affinity against Chymotrypsin 7739010
Unchecked Ki = 2.1 nM 8.68 Binding affinity against protein Ca 7739010
Coagulation factor X Ki = 3.1 nM 8.51 Binding affinity against Coagulation factor X 7739010
Chymotrypsin-like elastase family member 2A Ki = 3.08 nM 8.51 Binding affinity towards porcine pancreatic elastase 7739010
Cathepsin G Ki = 3.9 nM 8.41 Binding affinity against cathepsin G 7739010
Kallikrein-1 Ki = 6.1 nM 8.21 Binding affinity against kallikrein 7739010
Prothrombin Ki = 7.0 nM 8.15 Binding affinity against thrombin 7739010
Prothrombin Ki = 7.0 nM 8.15 Binding affinity against thrombin 7739010
Prothrombin Ki = 7.0 nM 8.15 Binding affinity against thrombin 7739010
Plasminogen Ki = 7.8 nM 8.11 Binding affinity against plasmin 7739010
Urokinase-type plasminogen activator Ki = 81.0 nM 7.09 Binding affinity against Urokinase plasminogen activator 7739010
Prothrombin Ki = 120.0 nM 6.92 Binding affinity against thrombin 7739010

Literature References

PubMed DOI Target Context # Activities
7739010 10.1021/jm00009a012 Prothrombin 7
7739010 10.1021/jm00009a012 NON-PROTEIN TARGET 1
7739010 10.1021/jm00009a012 Plasminogen 1
7739010 10.1021/jm00009a012 Coagulation factor X 1
7739010 10.1021/jm00009a012 Kallikrein-1 1
7739010 10.1021/jm00009a012 Urokinase-type plasminogen activator 1
7739010 10.1021/jm00009a012 Serine protease 1 1
7739010 10.1021/jm00009a012 Unchecked 1
7739010 10.1021/jm00009a012 Chymotrypsinogen A 1
7739010 10.1021/jm00009a012 Chymotrypsin-like elastase family member 2A 1
7739010 10.1021/jm00009a012 Cathepsin G 1

Data from ChEMBL 36 via Core Engine