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Compound Detail

CHEMBL2016869

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N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cccc(c3)CNC(=O)CN3CCN(CC3)CC(=O)NCc3cccc(c3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2016869
Phase Preclinical
Structure Type MOL
InChI Key UPFBONOEYAFXQG-QPPIDDCLSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

822.0
MW (Da)
0.91
ALogP
9
HBA
7
HBD
218.9
PSA (Ų)
0.10
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 C43H51N9O6S
MW 822.01
Aromatic Rings 4
Heavy Atoms 59
NP-Likeness -0.12

Activity Summary

Ki 11 meas. best 8.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasminogen
CHEMBL1801
 Ki 8.39 8.35 4.1 2
Prothrombin
CHEMBL204
 Ki 8.14 8.0733 7.2 3
Coagulation factor X
CHEMBL244
 Ki 7.68 7.63 21.0 2
Plasma kallikrein
CHEMBL2000
 Ki 7.6 7.5333 25.3 3
Vitamin K-dependent protein C
CHEMBL4444
 Ki 7.32 7.32 48.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasminogen Ki = 4.1 nM 8.39 Inhibition of plasmin by dixon plot method 22276953
Plasminogen Ki = 4.9 nM 8.31 Enzyme Assay: The inhibition constants for human plasmin (h plasmin), human plas... -
Prothrombin Ki = 7.2 nM 8.14 Inhibition of thrombin by dixon plot method 22276953
Prothrombin Ki = 9.1 nM 8.04 Enzyme Assay: The inhibition constants for human plasmin (h plasmin), human plas... -
Prothrombin Ki = 9.1 nM 8.04 Enzyme Assay: The inhibition constants for human plasmin (h plasmin), human plas... -
Coagulation factor X Ki = 21.0 nM 7.68 Inhibition of factor 10a by dixon plot method 22276953
Plasma kallikrein Ki = 25.3 nM 7.6 Inhibition of plasma kallikrein by dixon plot method 22276953
Coagulation factor X Ki = 26.3 nM 7.58 Enzyme Assay: The inhibition constants for human plasmin (h plasmin), human plas... -
Plasma kallikrein Ki = 31.6 nM 7.5 Enzyme Assay: The inhibition constants for human plasmin (h plasmin), human plas... -
Plasma kallikrein Ki = 31.6 nM 7.5 Enzyme Assay: The inhibition constants for human plasmin (h plasmin), human plas... -
Vitamin K-dependent protein C Ki = 48.0 nM 7.32 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