Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4878658

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)(C)/[N+]([O-])=C/c1ccc([N+](=O)[O-])s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4878658
Phase Preclinical
Structure Type MOL
InChI Key WERLMAHJYZMTQY-POHAHGRESA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

228.3
MW (Da)
2.38
ALogP
4
HBA
0
HBD
69.2
PSA (Ų)
0.26
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H12N2O3S
MW 228.27
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -1.37

Activity Summary

IC50 5 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
 IC50 6.57 6.14 270.0 3
Leishmania amazonensis
CHEMBL612877
 IC50 4.95 4.95 11320.0 1
Leishmania infantum
CHEMBL612848
 IC50 4.88 4.88 13260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania donovani IC50 = 270.0 nM 6.57 Antileishmanial activity against Leishmania donovani LdBOB derived from MHOM/SD/... 34531949
Leishmania donovani IC50 = 310.0 nM 6.51 Antileishmanial activity against Leishmania donovani LdBOB derived from MHOM/SD/... 34531949
Leishmania donovani IC50 = 4550.0 nM 5.34 Antileishmanial activity against wild type Leishmania donovani promastigotes inc... 34531949
Leishmania amazonensis IC50 = 11320.0 nM 4.95 Antileishmanial activity against Leishmania amazonensis MHOM/BR/77/LTB 0016 prom... 34531949
Leishmania infantum IC50 = 13260.0 nM 4.88 Antileishmanial activity against Leishmania infantum MHOM/MA/67/ITMAP-263 promas... 34531949

Literature References

PubMed DOI Target Context # Activities
34531949 10.1021/acsmedchemlett.1c00193 Leishmania donovani 3
34531949 10.1021/acsmedchemlett.1c00193 Unchecked 3
34531949 10.1021/acsmedchemlett.1c00193 Peritoneal macrophage 2
34531949 10.1021/acsmedchemlett.1c00193 Leishmania amazonensis 2
34531949 10.1021/acsmedchemlett.1c00193 Leishmania infantum 2
34531949 10.1021/acsmedchemlett.1c00193 No relevant target 1

Data from ChEMBL 36 via Core Engine