Compound Detail
CHEMBL518846
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OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL518846 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XENHPQQLDPAYIJ-PEVLUNPASA-O |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
465.4
MW (Da)
0.09
ALogP
11
HBA
9
HBD
211.8
PSA (Ų)
0.19
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 12000.0 | nM | 4.92 | Cytotoxicity against human HCT 116 cells after 72 hrs | 16933884 |
| SW480 | IC50 | = | 20000.0 | nM | 4.7 | Cytotoxicity against human SW480 cells after 72 hrs | 16933884 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21510696 | 10.1021/np100948a | Liver | 8 |
| 21510696 | 10.1021/np100948a | Kidney | 8 |
| 21510696 | 10.1021/np100948a | Plasma | 8 |
| 21510696 | 10.1021/np100948a | ADMET | 6 |
| 21510696 | 10.1021/np100948a | Nucleic Acid | 2 |
| 16933884 | 10.1021/np0600999 | Unchecked | 1 |
| 16933884 | 10.1021/np0600999 | NON-PROTEIN TARGET | 1 |
| 16933884 | 10.1021/np0600999 | SW480 | 1 |
Data from ChEMBL 36 via Core Engine