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Compound Detail

CHEMBL2016874

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N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cn(nn3)Cc3cccc(n3)Cn3cc(nn3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2016874
Phase Preclinical
Structure Type MOL
InChI Key PODBMIDYMFKRKE-URLMMPGGSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

682.8
MW (Da)
0.03
ALogP
12
HBA
5
HBD
228.6
PSA (Ų)
0.11
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 C32H34N12O4S
MW 682.77
Aromatic Rings 5
Heavy Atoms 49
NP-Likeness -0.54

Activity Summary

Ki 11 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasminogen
CHEMBL1801
 Ki 8.66 8.66 2.2 2
Plasma kallikrein
CHEMBL2000
 Ki 8.0 8.0 10.1 3
Coagulation factor X
CHEMBL244
 Ki 5.73 5.73 1860.0 2
Prothrombin
CHEMBL204
 Ki 5.34 5.2967 4560.0 3
Vitamin K-dependent protein C
CHEMBL4444
 Ki 5.08 5.08 8390.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasminogen Ki = 2.2 nM 8.66 Inhibition of plasmin by dixon plot method 22276953
Plasminogen Ki = 2.2 nM 8.66 Enzyme Assay: The inhibition constants for human plasmin (h plasmin), human plas... -
Plasma kallikrein Ki = 10.1 nM 8.0 Inhibition of plasma kallikrein by dixon plot method 22276953
Plasma kallikrein Ki = 10.1 nM 8.0 Enzyme Assay: The inhibition constants for human plasmin (h plasmin), human plas... -
Plasma kallikrein Ki = 10.1 nM 8.0 Enzyme Assay: The inhibition constants for human plasmin (h plasmin), human plas... -
Coagulation factor X Ki = 1860.0 nM 5.73 Inhibition of factor 10a by dixon plot method 22276953
Coagulation factor X Ki = 1860.0 nM 5.73 Enzyme Assay: The inhibition constants for human plasmin (h plasmin), human plas... -
Prothrombin Ki = 4560.0 nM 5.34 Enzyme Assay: The inhibition constants for human plasmin (h plasmin), human plas... -
Prothrombin Ki = 4560.0 nM 5.34 Enzyme Assay: The inhibition constants for human plasmin (h plasmin), human plas... -
Prothrombin Ki = 6175.0 nM 5.21 Inhibition of thrombin by dixon plot method 22276953
Vitamin K-dependent protein C Ki = 8390.0 nM 5.08 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