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Compound Detail

CHEMBL2016872

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N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)OCCCCOc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2016872
Phase Preclinical
Structure Type MOL
InChI Key HFYJVMKRIIAVFV-SZAHLOSFSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

683.8
MW (Da)
3.60
ALogP
7
HBA
5
HBD
172.7
PSA (Ų)
0.14
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H41N5O6S
MW 683.83
Aromatic Rings 4
Heavy Atoms 49
NP-Likeness -0.11

Activity Summary

Ki 11 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasminogen
CHEMBL1801
 Ki 8.96 8.84 1.1 2
Plasma kallikrein
CHEMBL2000
 Ki 7.72 7.5533 19.0 3
Prothrombin
CHEMBL204
 Ki 6.29 6.29 510.0 3
Coagulation factor X
CHEMBL244
 Ki 6.11 5.905 784.0 2
Vitamin K-dependent protein C
CHEMBL4444
 Ki 5.34 5.34 4586.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasminogen Ki = 1.1 nM 8.96 Inhibition of plasmin by dixon plot method 22276953
Plasminogen Ki = 1.9 nM 8.72 Enzyme Assay: The inhibition constants for human plasmin (h plasmin), human plas... -
Plasma kallikrein Ki = 19.0 nM 7.72 Inhibition of plasma kallikrein by dixon plot method 22276953
Plasma kallikrein Ki = 34.2 nM 7.47 Enzyme Assay: The inhibition constants for human plasmin (h plasmin), human plas... -
Plasma kallikrein Ki = 34.2 nM 7.47 Enzyme Assay: The inhibition constants for human plasmin (h plasmin), human plas... -
Prothrombin Ki = 510.0 nM 6.29 Inhibition of thrombin by dixon plot method 22276953
Prothrombin Ki = 510.0 nM 6.29 Enzyme Assay: The inhibition constants for human plasmin (h plasmin), human plas... -
Prothrombin Ki = 510.0 nM 6.29 Enzyme Assay: The inhibition constants for human plasmin (h plasmin), human plas... -
Coagulation factor X Ki = 784.0 nM 6.11 Inhibition of factor 10a by dixon plot method 22276953
Coagulation factor X Ki = 2011.0 nM 5.7 Enzyme Assay: The inhibition constants for human plasmin (h plasmin), human plas... -
Vitamin K-dependent protein C Ki = 4586.0 nM 5.34 Inhibition of activated protein C by dixon plot method 22276953

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