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Compound Detail

CHEMBL5396057

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O=C1NC(=O)/C(=C/c2cc(Cl)cc(Cl)c2Cl)S1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5396057
Phase Preclinical
Structure Type MOL
InChI Key YPPUDTGFGHICFN-UQCOIBPSSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

308.6
MW (Da)
3.97
ALogP
3
HBA
1
HBD
46.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H4Cl3NO2S
MW 308.57
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -1.58

Activity Summary

IC50 2 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania infantum
CHEMBL612848
 IC50 4.52 4.52 30360.0 1
Leishmania braziliensis
CHEMBL612878
 IC50 4.33 4.33 46440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania infantum IC50 = 30360.0 nM 4.52 Antileishmanial activity against Leishmania infantum MHOM/BR/74/PP75 strain prom... 36493616
Leishmania braziliensis IC50 = 46440.0 nM 4.33 Antileishmanial activity against Leishmania braziliensis MHOM/BR/75/M2903 strain... 36493616

Literature References

PubMed DOI Target Context # Activities
36493616 10.1016/j.ejmech.2022.115002 ADMET 2
36493616 10.1016/j.ejmech.2022.115002 Leishmania braziliensis 1
36493616 10.1016/j.ejmech.2022.115002 Leishmania infantum 1

Data from ChEMBL 36 via Core Engine