Compound Detail
CHEMBL4782994
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CCCCOC(=O)/C=C/c1cc(OC)c2c(c1)[C@H](C(=O)OCCCC)[C@@H](c1ccc(O)c(OC)c1)O2
Basic Information
| ChEMBL ID | CHEMBL4782994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHAKMSCBQCNNJT-IHFFPSMPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
498.6
MW (Da)
5.33
ALogP
8
HBA
1
HBD
100.5
PSA (Ų)
0.24
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 5.51 | 5.51 | 3110.0 | 1 |
| L6 CHEMBL614793 | IC50 | 5.09 | 5.09 | 8180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 3110.0 | nM | 5.51 | Antileishmanial activity against Leishmania donovani MHOM/ET/67/L82 amastigotes ... | 32745819 |
| L6 | IC50 | = | 8180.0 | nM | 5.09 | Cytotoxicity against rat L6 cells assessed as reduction in cell viability incuba... | 32745819 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32745819 | 10.1016/j.ejmech.2020.112493 | Leishmania donovani | 1 |
| 32745819 | 10.1016/j.ejmech.2020.112493 | L6 | 1 |
| 32745819 | 10.1016/j.ejmech.2020.112493 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine