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Compound Detail

CHEMBL518535

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O=C(Nc1c(O)cccc1-c1nc2c(C(=O)O)cccc2o1)c1ncccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL518535
Phase Preclinical
Structure Type MOL
InChI Key ITQQKVPQACKICU-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

393.3
MW (Da)
3.69
ALogP
6
HBA
3
HBD
125.5
PSA (Ų)
0.45
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 C20H12FN3O5
MW 393.33
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.79

Activity Summary

IC50 2 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
 IC50 6.28 6.28 520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania donovani IC50 = 520.0 nM 6.28 Antileishmanial activity against Leishmania donovani MHOM/ET/67/L82 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