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Compound Detail

CHEMBL516007

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COc1cccc(-c2nc3c(C(=O)O)cccc3o2)c1NC(=O)c1cc2ccccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL516007
Phase Preclinical
Structure Type MOL
InChI Key XTUKJRWSYOZTDQ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

427.4
MW (Da)
4.94
ALogP
5
HBA
3
HBD
117.5
PSA (Ų)
0.37
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H17N3O5
MW 427.42
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -0.73

Activity Summary

IC50 2 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
 IC50 5.51 5.51 3070.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania donovani IC50 = 3070.0 nM 5.51 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