Compound Detail
CHEMBL1628111
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C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL1628111 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QZIGLSSUDXBTLJ-ZBRFXRBCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
352.4
MW (Da)
3.09
ALogP
4
HBA
2
HBD
83.8
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Multidrug resistance-associated protein 1 CHEMBL3004 | Ki | 6.42 | 6.42 | 380.0 | 1 |
| Solute carrier organic anion transporter family member 1A1 CHEMBL1781859 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Multidrug resistance-associated protein 1 | Ki | = | 380.0 | nM | 6.42 | TP_TRANSPORTER: inhibition of LTC4 uptake in membrane vesicle from MRP1-expressi... | 11102445 |
| Solute carrier organic anion transporter family member 1A1 | Ki | = | 1100.0 | nM | 5.96 | TP_TRANSPORTER: inhibition of E217betaG uptake in Oatp1-expressing HeLa cells | 8779894 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12920197 | 10.1124/mol.64.3.610 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 10649970 | 10.1021/jm990329z | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 9486191 | 10.1152/ajpgi.1998.274.2.g370 | Hepatic sodium/bile acid cotransporter | 1 |
| 9539145 | 10.1016/s0014-5793(98)00168-9 | Solute carrier organic anion transporter family member 1A2 | 1 |
| 11102445 | 10.1074/jbc.m008251200 | Multidrug resistance-associated protein 1 | 1 |
| 8779894 | 10.1152/ajprenal.1996.270.2.f326 | Solute carrier organic anion transporter family member 1A1 | 1 |
| 11683238 | 10.1023/a:1013077609227 | Solute carrier organic anion transporter family member 1B1 | 1 |
| 10660625 | 10.1074/jbc.275.6.4507 | Solute carrier family 22 member 11 | 1 |
| 11683238 | 10.1023/a:1013077609227 | Solute carrier organic anion transporter family member 2B1 | 1 |
Data from ChEMBL 36 via Core Engine