Compound Detail
CHEMBL2074591
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C[C@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL2074591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MUOHJTRCBBDUOW-QXYWQCSFSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
448.5
MW (Da)
1.17
ALogP
7
HBA
5
HBD
136.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.1
Ki 1 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier organic anion transporter family member 1A1 CHEMBL1781859 | Ki | 5.01 | 5.01 | 9700.0 | 1 |
| ATP-binding cassette sub-family C member 4 CHEMBL1743128 | IC50 | 4.1 | 4.1 | 80000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Solute carrier organic anion transporter family member 1A1 | Ki | = | 9700.0 | nM | 5.01 | TP_TRANSPORTER: inhibition of E217betaG uptake in Oatp1-expressing HeLa cells | 8779894 |
| ATP-binding cassette sub-family C member 4 | IC50 | = | 80000.0 | nM | 4.1 | TP_TRANSPORTER: inhibition of DHEAS in membrane vesicles from MRP4-expressing Sf... | 12523936 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12523936 | 10.1042/bj20021886 | ATP-binding cassette sub-family C member 4 | 2 |
| 12527806 | 10.1124/mol.63.2.351 | ATP-binding cassette sub-family C member 10 | 1 |
| 8786566 | - | Solute carrier organic anion transporter family member 1A1 | 1 |
| 10660625 | 10.1074/jbc.275.6.4507 | Solute carrier family 22 member 11 | 1 |
| 8779894 | 10.1152/ajprenal.1996.270.2.f326 | Solute carrier organic anion transporter family member 1A1 | 1 |
| 23288867 | 10.1124/dmd.112.049072 | UDP-glucuronosyltransferase 1A8 | 1 |
Data from ChEMBL 36 via Core Engine