Compound Detail
CHEMBL349197
THEASINENSIN A Enter ChEMBL ID:
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O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1-c1c([C@H]2Oc3cc(O)cc(O)c3C[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc(O)c(O)c1O)c1cc(O)c(O)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL349197 |
| Name | THEASINENSIN A |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUULFXAQUWEYNP-GXAWFILRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
914.7
MW (Da)
4.45
ALogP
22
HBA
16
HBD
394.7
PSA (Ų)
0.08
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Squalene monooxygenase CHEMBL4241 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Squalene monooxygenase | IC50 | = | 130.0 | nM | 6.89 | Inhibition of rat squalene epoxidase | 11520216 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00095-9 | H9 | 1 |
| - | 10.1016/0960-894X(96)00095-9 | Human immunodeficiency virus 1 | 1 |
| - | 10.1016/0960-894X(96)00095-9 | ADMET | 1 |
| 11520216 | 10.1021/np010100y | Squalene monooxygenase | 1 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B1 | 1 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B3 | 1 |
Data from ChEMBL 36 via Core Engine