Compound Detail
CHEMBL300081
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CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NC(=O)c1ccc2ccccc2[n+]1[O-])c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL300081 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBYMJILPJWTTFG-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
510.6
MW (Da)
6.01
ALogP
3
HBA
3
HBD
97.2
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sterol O-acyltransferase 1 CHEMBL285 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sterol O-acyltransferase 1 | IC50 | = | 150.0 | nM | 6.82 | In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferas... | 8021920 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8021920 | 10.1021/jm00038a010 | Sterol O-acyltransferase 1 | 1 |
| 8021920 | 10.1021/jm00038a010 | Rattus norvegicus | 1 |
| 8021920 | 10.1021/jm00038a010 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine