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Compound Detail

CHEMBL393592

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N=C(N)Nc1ccc(CC(NC(=O)c2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1

Basic Information

ChEMBL ID CHEMBL393592
Phase Preclinical
Structure Type MOL
InChI Key QRCYVFNZAQIPPM-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

514.5
MW (Da)
5.64
ALogP
5
HBA
4
HBD
126.5
PSA (Ų)
0.12
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27N4O4P
MW 514.52
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.37

Activity Summary

IC50 3 meas. best 6.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Urokinase-type plasminogen activator
CHEMBL3286
IC50 6.94 6.94 114.0 1
Plasminogen
CHEMBL1801
IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Urokinase-type plasminogen activator IC50 = 114.0 nM 6.94 Inhibition of human uPA 18052026
Plasminogen IC50 = 14000.0 nM 4.85 Inhibition of human plasmin 18052026

Literature References

PubMed DOI Target Context # Activities
18052026 10.1021/jm700962j Urokinase-type plasminogen activator 2
18052026 10.1021/jm700962j Unchecked 2
18052026 10.1021/jm700962j Tissue-type plasminogen activator 1
18052026 10.1021/jm700962j Plasminogen 1
18052026 10.1021/jm700962j Coagulation factor X 1
18052026 10.1021/jm700962j Prothrombin 1

Data from ChEMBL 36 via Core Engine