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Compound Detail

CHEMBL476162

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COc1ccc(NS(=O)(=O)c2cc(/C=C/C(=O)c3ccccc3)ccc2OC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL476162
Phase Preclinical
Structure Type MOL
InChI Key WSKAHORWCRQGAT-RIYZIHGNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

423.5
MW (Da)
4.40
ALogP
5
HBA
1
HBD
81.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21NO5S
MW 423.49
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.94

Activity Summary

IC50 1 meas. best 5.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania braziliensis
CHEMBL612878
 IC50 5.12 5.12 7500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania braziliensis IC50 = 7500.0 nM 5.12 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