Compound Detail
CHEMBL30860
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Cc1cc(C)n(CCCCC2(C)COC(c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)OC2)n1
Basic Information
| ChEMBL ID | CHEMBL30860 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTDRWJLSTNOLOR-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
470.6
MW (Da)
6.48
ALogP
5
HBA
1
HBD
65.0
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acyl-CoA:cholesterol acyltransferase CHEMBL6141 | IC50 | 7.7 | 7.65 | 20.0 | 2 |
| Sterol O-acyltransferase 1 CHEMBL285 | IC50 | 7.26 | 6.93 | 55.0 | 2 |
| Sterol O-acyltransferase 1 CHEMBL2782 | IC50 | 7.12 | 7.12 | 75.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acyl-CoA:cholesterol acyltransferase | IC50 | = | 20.0 | nM | 7.7 | Inhibitory concentration was evaluated as concentration required to inhibit 50% ... | 8691472 |
| Acyl-CoA:cholesterol acyltransferase | IC50 | = | 25.0 | nM | 7.6 | Inhibitory concentration was evaluated as concentration required to inhibit 50% ... | 8691472 |
| Sterol O-acyltransferase 1 | IC50 | = | 55.0 | nM | 7.26 | In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase 1 from rat li... | 8691472 |
| Sterol O-acyltransferase 1 | IC50 | = | 75.0 | nM | 7.12 | Inhibitory concentration was evaluated as concentration required to inhibit 50% ... | 8691472 |
| Sterol O-acyltransferase 1 | IC50 | = | 250.0 | nM | 6.6 | In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase 1 from rat li... | 8691472 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8691472 | 10.1021/jm9505876 | Sterol O-acyltransferase 1 | 4 |
| 8691472 | 10.1021/jm9505876 | Acyl-CoA:cholesterol acyltransferase | 4 |
| 8691472 | 10.1021/jm9505876 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine