Compound Detail
CHEMBL4529002
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O=[N+]([O-])c1c(CS(=O)(=O)c2ccccc2)nc2c(S(=O)(=O)c3ccc(Cl)cc3)cc(Cl)cn12
Basic Information
| ChEMBL ID | CHEMBL4529002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBRJFMICGLTJRB-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
526.4
MW (Da)
4.36
ALogP
8
HBA
0
HBD
128.7
PSA (Ų)
0.27
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.1 | 6.63 | 80.0 | 2 |
| Leishmania donovani CHEMBL367 | IC50 | 6.22 | 6.055 | 600.0 | 2 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 80.0 | nM | 7.1 | Substrate activity at NTR1 in promastigote stage of Leishmania donovani MHOM/SD/... | 30655943 |
| Leishmania donovani | IC50 | = | 600.0 | nM | 6.22 | Antileishmanial activity against wild type promastigote stage of Leishmania dono... | 30655943 |
| Unchecked | IC50 | = | 700.0 | nM | 6.16 | Substrate activity at NTR2 in promastigote stage of Leishmania donovani MHOM/SD/... | 30655943 |
| Trypanosoma brucei brucei | IC50 | = | 1000.0 | nM | 6.0 | Antitrypanosomal activity against trypomastigote stage of Trypanosoma brucei bru... | 30655943 |
| Leishmania donovani | IC50 | = | 1300.0 | nM | 5.89 | Antileishmanial activity against intracellular amastigote stage of Leishmania do... | 30655943 |
| Leishmania infantum | IC50 | = | 3700.0 | nM | 5.43 | Antileishmanial activity against Leishmania infantum axenic amastigotes after 48... | 30655943 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30655943 | 10.1021/acsmedchemlett.8b00347 | Unchecked | 4 |
| 30655943 | 10.1021/acsmedchemlett.8b00347 | Leishmania donovani | 2 |
| 30655943 | 10.1021/acsmedchemlett.8b00347 | No relevant target | 2 |
| 30655943 | 10.1021/acsmedchemlett.8b00347 | Leishmania infantum | 1 |
| 30655943 | 10.1021/acsmedchemlett.8b00347 | HepG2 | 1 |
| 30655943 | 10.1021/acsmedchemlett.8b00347 | Trypanosoma brucei brucei | 1 |
Data from ChEMBL 36 via Core Engine