Compound Detail
CHEMBL2170728
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Cc1cc2c(c(=O)o1)C=C1CC[C@H](C(C)CNCc3ccc(O)c4ccccc34)C[C@@H]1O2
Basic Information
| ChEMBL ID | CHEMBL2170728 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UQNWNPAZSAOHFR-OOSBRSMWSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
431.5
MW (Da)
5.18
ALogP
5
HBA
2
HBD
71.7
PSA (Ų)
0.58
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.84
IC50 1 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 6.84 | 6.84 | 145.0 | 1 |
| Huh-7 CHEMBL614039 | EC50 | 6.22 | 6.22 | 600.0 | 1 |
| Sterol O-acyltransferase 1 CHEMBL2782 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 145.0 | nM | 6.84 | Neuroprotective activity in tetracycline-stimulated human MC65 cells assessed as... | 23025824 |
| Huh-7 | EC50 | = | 600.0 | nM | 6.22 | Induction of ABCA1 mRNA expression in human HuH7 cells after 24 hrs | 23025824 |
| Sterol O-acyltransferase 1 | IC50 | = | 800.0 | nM | 6.1 | Inhibition of ACAT activity in human MC65 cells using NBD-cholesterol staining a... | 23025824 |
| Unchecked | EC50 | = | 1300.0 | nM | 5.89 | Induction of ABCA1 mRNA expression in human MC65 cells after 24 hrs | 23025824 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23025824 | 10.1021/jm3012189 | ADMET | 3 |
| 23025824 | 10.1021/jm3012189 | Sterol O-acyltransferase 1 | 2 |
| 23025824 | 10.1021/jm3012189 | NON-PROTEIN TARGET | 1 |
| 23025824 | 10.1021/jm3012189 | Huh-7 | 1 |
| 23025824 | 10.1021/jm3012189 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine