Compound Detail
CHEMBL3138660
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C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1C[C@H](OC(C)=O)C(C)(C)[C@H](CC(=O)OC)[C@]12C
Basic Information
| ChEMBL ID | CHEMBL3138660 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UWOANMOYULTSJG-XBGRQLTRSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
4.92
ALogP
8
HBA
0
HBD
101.3
PSA (Ų)
0.32
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.66
Ki 2 meas. best 6.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| IMR-32 CHEMBL614585 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Solute carrier organic anion transporter family member 1B1 CHEMBL1697668 | Ki | 6.29 | 6.29 | 510.0 | 1 |
| Solute carrier organic anion transporter family member 1B1 CHEMBL1697668 | IC50 | 6.03 | 6.03 | 933.2 | 1 |
| Solute carrier organic anion transporter family member 1B3 CHEMBL1743121 | Ki | 5.46 | 5.46 | 3470.0 | 1 |
| Solute carrier organic anion transporter family member 1B3 CHEMBL1743121 | IC50 | 5.35 | 5.35 | 4466.8 | 1 |
| HeLa CHEMBL399 | IC50 | 4.21 | 4.21 | 61000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| IMR-32 | IC50 | = | 22.0 | nM | 7.66 | Cytotoxicity against human IMR-32 cells incubated for 48 hrs by SRB assay | 33289552 |
| Solute carrier organic anion transporter family member 1B1 | Ki | = | 510.0 | nM | 6.29 | Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells | 23571415 |
| Solute carrier organic anion transporter family member 1B1 | IC50 | = | 933.25 | nM | 6.03 | pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO ce... | 23571415 |
| Solute carrier organic anion transporter family member 1B3 | Ki | = | 3470.0 | nM | 5.46 | Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells | 23571415 |
| Solute carrier organic anion transporter family member 1B3 | IC50 | = | 4466.84 | nM | 5.35 | pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO ce... | 23571415 |
| HeLa | IC50 | = | 61000.0 | nM | 4.21 | Cytotoxicity against human HeLa cells incubated for 48 hrs by SRB assay | 33289552 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B3 | 3 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B1 | 3 |
| 33289552 | 10.1021/acs.jmedchem.0c01449 | HeLa | 1 |
| 33289552 | 10.1021/acs.jmedchem.0c01449 | IMR-32 | 1 |
| 33289552 | 10.1021/acs.jmedchem.0c01449 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine