Compound Detail
CHEMBL4472812
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Cc1cc(O)ccc1C(=O)OCCCCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccn1.[Br-]
Basic Information
| ChEMBL ID | CHEMBL4472812 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JAVWMWYDZQYXMD-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4596106 |
| Active Moiety | CHEMBL4596106 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
610.8
MW (Da)
8.93
ALogP
4
HBA
1
HBD
59.4
PSA (Ų)
0.07
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | EC50 | 6.92 | 6.835 | 120.0 | 2 |
| THP-1 CHEMBL614245 | EC50 | 5.63 | 5.63 | 2350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | EC50 | = | 120.0 | nM | 6.92 | Antileishmanial activity against Leishmania donovani MHOM/ET/67/HU3 intracellula... | 31702921 |
| Leishmania donovani | EC50 | = | 180.0 | nM | 6.75 | Antileishmanial activity against Leishmania donovani MHOM/ET/67/HU3 promastigote... | 31702921 |
| THP-1 | EC50 | = | 2350.0 | nM | 5.63 | Cytotoxicity against human THP1 cells assessed as reduction in cell viability af... | 31702921 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31702921 | 10.1021/acs.jmedchem.9b00998 | Leishmania donovani | 2 |
| 31702921 | 10.1021/acs.jmedchem.9b00998 | THP-1 | 1 |
| 31702921 | 10.1021/acs.jmedchem.9b00998 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine