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Compound Detail

CHEMBL291026

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CCCCCC(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 CHEMBL291026
Phase Preclinical
Structure Type MOL
InChI Key MUPHEXMZSXMJJT-DTNILZMJSA-N
10
Targets
14
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

657.7
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H52BN3O6
MW 657.66

Activity Summary

Ki 14 meas. best 10.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 10.72 8.748 0.0 5
Chymotrypsinogen A
CHEMBL3314
 Ki 9.94 9.94 0.1 1
Serine protease 1
CHEMBL3769
 Ki 9.49 9.49 0.3 1
Coagulation factor X
CHEMBL244
 Ki 9.24 9.24 0.6 1
Unchecked
CHEMBL612545
 Ki 8.8 8.8 1.6 1
Plasminogen
CHEMBL1801
 Ki 8.54 8.54 2.9 1
Cathepsin G
CHEMBL4071
 Ki 8.43 8.43 3.7 1
Chymotrypsin-like elastase family member 2A
CHEMBL2407
 Ki 8.34 8.34 4.6 1
Urokinase-type plasminogen activator
CHEMBL3286
 Ki 7.64 7.64 23.0 1
Kallikrein-1
CHEMBL2319
 Ki 6.92 6.92 120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 0.019 nM 10.72 Binding affinity against alpha thrombin 7739010
Prothrombin Ki = 0.019 nM 10.72 Binding affinity against gamma thrombin 7739010
Chymotrypsinogen A Ki = 0.115 nM 9.94 Binding affinity against Chymotrypsin 7739010
Serine protease 1 Ki = 0.32 nM 9.49 Binding affinity against Trypsin 7739010
Coagulation factor X Ki = 0.58 nM 9.24 Binding affinity against Coagulation factor X 7739010
Unchecked Ki = 1.6 nM 8.8 Binding affinity against protein Ca 7739010
Plasminogen Ki = 2.9 nM 8.54 Binding affinity against plasmin 7739010
Cathepsin G Ki = 3.74 nM 8.43 Binding affinity against cathepsin G 7739010
Chymotrypsin-like elastase family member 2A Ki = 4.56 nM 8.34 Binding affinity towards porcine pancreatic elastase 7739010
Prothrombin Ki = 19.0 nM 7.72 Binding affinity against thrombin 7739010
Urokinase-type plasminogen activator Ki = 23.0 nM 7.64 Binding affinity against Urokinase plasminogen activator 7739010
Prothrombin Ki = 26.0 nM 7.58 Binding affinity against thrombin 7739010
Prothrombin Ki = 100.0 nM 7.0 Binding affinity against thrombin 7739010
Kallikrein-1 Ki = 120.0 nM 6.92 Binding affinity against kallikrein 7739010

Literature References

PubMed DOI Target Context # Activities
7739010 10.1021/jm00009a012 Prothrombin 6
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