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Compound Detail

CHEMBL458801

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O=C(Nc1c(O)cccc1-c1nc2c(C(=O)O)cccc2o1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL458801
Phase Preclinical
Structure Type MOL
InChI Key VBLLBHXPFURJSP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
4.15
ALogP
5
HBA
3
HBD
112.7
PSA (Ų)
0.46
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 C21H14N2O5
MW 374.35
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.50

Activity Summary

IC50 1 meas. best 5.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
 IC50 5.76 5.76 1730.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania donovani IC50 = 1730.0 nM 5.76 Antileishmanial activity against Leishmania donovani MHOM/ET/67/L82 18989953

Literature References

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

Data from ChEMBL 36 via Core Engine