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Compound Detail

CHEMBL514071

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COc1ccc(/C=C/C(=O)c2ccccc2)cc1S(=O)(=O)Nc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL514071
Phase Preclinical
Structure Type MOL
InChI Key LMPNDPJRZRUYDO-NTUHNPAUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

427.9
MW (Da)
5.05
ALogP
4
HBA
1
HBD
72.5
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18ClNO4S
MW 427.91
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.14

Activity Summary

IC50 1 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania braziliensis
CHEMBL612878
 IC50 5.34 5.34 4600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania braziliensis IC50 = 4600.0 nM 5.34 Antileishmanial activity against Leishmania braziliensis MHOM/BR/75/M2904 promas... 18554753

Literature References

PubMed DOI Target Context # Activities
18554753 10.1016/j.ejmech.2008.04.016 Leishmania braziliensis 2
18554753 10.1016/j.ejmech.2008.04.016 Trypanosoma cruzi 1
18554753 10.1016/j.ejmech.2008.04.016 ADMET 1

Data from ChEMBL 36 via Core Engine