Compound Detail
CHEMBL216170
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O=c1cc(-c2ccc(OCCOc3ccc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc3)cc2)oc2cc(O)cc(O)c12
Basic Information
| ChEMBL ID | CHEMBL216170 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWPXDDQRVXTWAJ-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
566.5
MW (Da)
5.51
ALogP
10
HBA
4
HBD
159.8
PSA (Ų)
0.18
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 4.02 | 4.02 | 95000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 95000.0 | nM | 4.02 | Cytotoxicity against wild-type Leishmania donovani LdAG83 by MTS assay | 17194831 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17194831 | 10.1128/aac.00998-06 | Leishmania donovani | 2 |
| 17154505 | 10.1021/jm060593+ | MDA-MB-435 | 1 |
| 17154505 | 10.1021/jm060593+ | P388/ADR | 1 |
| 17194831 | 10.1128/aac.00998-06 | Leishmania enriettii | 1 |
Data from ChEMBL 36 via Core Engine