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Compound Detail

CHEMBL463589

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O=C(Nc1c(O)cccc1-c1nc2c(C(=O)O)cccc2o1)c1ccccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL463589
Phase Preclinical
Structure Type MOL
InChI Key WFSYNTNVXAAPDD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
3.86
ALogP
6
HBA
4
HBD
132.9
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H14N2O6
MW 390.35
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.46

Activity Summary

IC50 2 meas. best 6.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
 IC50 6.07 6.07 850.0 1
L6
CHEMBL614793
 IC50 4.07 4.07 85100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania donovani IC50 = 850.0 nM 6.07 Antileishmanial activity against Leishmania donovani MHOM/ET/67/L82 18989953
L6 IC50 = 85100.0 nM 4.07 Cytotoxicity against rat L6 cells 18989953

Literature References

PubMed DOI Target Context # Activities
18989953 10.1021/jm801241n Leishmania donovani 2
18989953 10.1021/jm801241n L6 1
18989953 10.1021/jm801241n Unchecked 1

Data from ChEMBL 36 via Core Engine