Compound Detail
CHEMBL4860087
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Basic Information
| ChEMBL ID | CHEMBL4860087 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XIELUBTUPNHUBE-DAXSKMNVSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
170.1
MW (Da)
0.75
ALogP
4
HBA
0
HBD
82.3
PSA (Ų)
0.22
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 7.52 | 6.7267 | 30.0 | 3 |
| Leishmania infantum CHEMBL612848 | IC50 | 6.77 | 6.415 | 170.0 | 2 |
| Leishmania amazonensis CHEMBL612877 | IC50 | 5.97 | 5.5 | 1070.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 30.0 | nM | 7.52 | Antileishmanial activity against Leishmania donovani LdBOB derived from MHOM/SD/... | 34531949 |
| Leishmania infantum | IC50 | = | 170.0 | nM | 6.77 | Antileishmanial activity against intracellular Leishmania infantum MHOM/MA/67/IT... | 34531949 |
| Leishmania donovani | IC50 | = | 190.0 | nM | 6.72 | Antileishmanial activity against Leishmania donovani LdBOB derived from MHOM/SD/... | 34531949 |
| Leishmania infantum | IC50 | = | 880.0 | nM | 6.06 | Antileishmanial activity against Leishmania infantum MHOM/MA/67/ITMAP-263 promas... | 34531949 |
| Leishmania amazonensis | IC50 | = | 1070.0 | nM | 5.97 | Antileishmanial activity against intracellular Leishmania amazonensis MHOM/BR/77... | 34531949 |
| Leishmania donovani | IC50 | = | 1160.0 | nM | 5.94 | Antileishmanial activity against wild type Leishmania donovani promastigotes inc... | 34531949 |
| Leishmania amazonensis | IC50 | = | 9370.0 | nM | 5.03 | Antileishmanial activity against Leishmania amazonensis MHOM/BR/77/LTB 0016 prom... | 34531949 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34531949 | 10.1021/acsmedchemlett.1c00193 | Leishmania infantum | 5 |
| 34531949 | 10.1021/acsmedchemlett.1c00193 | No relevant target | 4 |
| 34531949 | 10.1021/acsmedchemlett.1c00193 | ADMET | 4 |
| 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 |
Data from ChEMBL 36 via Core Engine