Compound Detail
CHEMBL1614647
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C#C[C@]1(OS(=O)(=O)O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
Basic Information
| ChEMBL ID | CHEMBL1614647 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHKCCDZKVDAGJH-SLHNCBLASA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
2
Publications
0
Known Names
Molecular Properties
376.5
MW (Da)
3.44
ALogP
4
HBA
2
HBD
83.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier organic anion transporter family member 1A1 CHEMBL1781859 | Ki | 5.89 | 5.89 | 1300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.3 | mL.min-1.kg-1 | Homo sapiens |
| MRT | 7.8 | hr | Homo sapiens |
| T1/2 | 9.3 | hr | Homo sapiens |
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 | = | 1300.0 | nM | 5.89 | TP_TRANSPORTER: inhibition of E217betaG uptake in Oatp1-expressing HeLa cells | 8779894 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18426954 | 10.1124/dmd.108.020479 | ADMET | 4 |
| 8779894 | 10.1152/ajprenal.1996.270.2.f326 | Solute carrier organic anion transporter family member 1A1 | 1 |
Data from ChEMBL 36 via Core Engine