Compound Detail
CHEMBL5277249
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O=C1CC(c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c21
Basic Information
| ChEMBL ID | CHEMBL5277249 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DWEKIXALQAUMQL-UHSUVFMESA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
464.4
MW (Da)
-0.22
ALogP
11
HBA
7
HBD
203.4
PSA (Ų)
0.29
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier organic anion transporter family member 2B1 CHEMBL1743124 | IC50 | 6.04 | 6.04 | 910.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Solute carrier organic anion transporter family member 2B1 | IC50 | = | 910.0 | nM | 6.04 | Inhibition of human OATP2B1 expressed in Flp-In-CHO cells assessed as inhibition... | 37252098 |
| Solute carrier organic anion transporter family member 2B1 | IC50 | = | 912.01 | nM | 6.04 | Inhibition of human OATP2B1 expressed in Flp-In-CHO cells assessed as inhibition... | 37252098 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37252098 | 10.1039/d3md00078h | Solute carrier organic anion transporter family member 2B1 | 4 |
Data from ChEMBL 36 via Core Engine