Compound Detail
CHEMBL4565969
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COC(=O)/C=C/c1cc(OC)c2c(c1)[C@H](C(=O)OC)[C@@H](c1ccc(O)c(OC)c1)O2
Basic Information
| ChEMBL ID | CHEMBL4565969 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUMXSJCAHHPAFR-SMYWTMEASA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
414.4
MW (Da)
2.99
ALogP
8
HBA
1
HBD
100.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L6 CHEMBL614793 | IC50 | 5.61 | 5.61 | 2430.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 4.97 | 4.97 | 10600.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 4.29 | 4.29 | 51400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L6 | IC50 | = | 2430.0 | nM | 5.61 | Cytotoxicity against rat L6 cells assessed as reduction in cell viability incuba... | 32745819 |
| Leishmania donovani | IC50 | = | 10600.0 | nM | 4.97 | Antileishmanial activity against Leishmania donovani MHOM/ET/67/L82 amastigotes ... | 32745819 |
| RAW264.7 | IC50 | = | 51400.0 | nM | 4.29 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS/... | 31350127 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31350127 | 10.1016/j.bmcl.2019.07.026 | RAW264.7 | 2 |
| 31350127 | 10.1016/j.bmcl.2019.07.026 | Acetylcholinesterase | 1 |
| 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