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Compound Detail

CHEMBL2016866

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N=C(N)c1ccc(CNC(=O)[C@@H]2CCC(=O)NCc3cccc(c3)CNC(=O)CC[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2016866
Phase Preclinical
Structure Type MOL
InChI Key DBLYNSSCIKMVDW-WUFINQPMSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

661.8
MW (Da)
1.07
ALogP
7
HBA
7
HBD
212.4
PSA (Ų)
0.14
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H39N7O6S
MW 661.79
Aromatic Rings 3
Heavy Atoms 47
NP-Likeness -0.21

Activity Summary

Ki 11 meas. best 8.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vitamin K-dependent protein C
CHEMBL4444
 Ki 8.29 8.29 5.1 1
Plasma kallikrein
CHEMBL2000
 Ki 7.6 7.5967 25.0 3
Plasminogen
CHEMBL1801
 Ki 6.37 6.37 431.0 2
Prothrombin
CHEMBL204
 Ki 5.7 5.7 2020.0 3
Coagulation factor X
CHEMBL244
 Ki 5.46 5.46 3430.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vitamin K-dependent protein C Ki = 5.1 nM 8.29 Inhibition of activated protein C by dixon plot method 22276953
Plasma kallikrein Ki = 25.0 nM 7.6 Enzyme Assay: The inhibition constants for human plasmin (h plasmin), human plas... -
Plasma kallikrein Ki = 25.0 nM 7.6 Enzyme Assay: The inhibition constants for human plasmin (h plasmin), human plas... -
Plasma kallikrein Ki = 25.4 nM 7.59 Inhibition of plasma kallikrein by dixon plot method 22276953
Plasminogen Ki = 431.0 nM 6.37 Inhibition of plasmin by dixon plot method 22276953
Plasminogen Ki = 431.0 nM 6.37 Enzyme Assay: The inhibition constants for human plasmin (h plasmin), human plas... -
Prothrombin Ki = 2020.0 nM 5.7 Inhibition of thrombin by dixon plot method 22276953
Prothrombin Ki = 2020.0 nM 5.7 Enzyme Assay: The inhibition constants for human plasmin (h plasmin), human plas... -
Prothrombin Ki = 2020.0 nM 5.7 Enzyme Assay: The inhibition constants for human plasmin (h plasmin), human plas... -
Coagulation factor X Ki = 3430.0 nM 5.46 Inhibition of factor 10a by dixon plot method 22276953
Coagulation factor X Ki = 3430.0 nM 5.46 Enzyme Assay: The inhibition constants for human plasmin (h plasmin), human plas... -

Literature References

PubMed DOI Target Context # Activities
22276953 10.1021/jm2011996 Plasminogen 1
22276953 10.1021/jm2011996 Plasma kallikrein 1
22276953 10.1021/jm2011996 Prothrombin 1
22276953 10.1021/jm2011996 Coagulation factor X 1
22276953 10.1021/jm2011996 Vitamin K-dependent protein C 1

Data from ChEMBL 36 via Core Engine