Compound Detail
CHEMBL295979
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CCCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccc(OC)cc3)c2)c(Br)cc(Br)c1N(C)C
Basic Information
| ChEMBL ID | CHEMBL295979 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDHLGVPBOLIMQN-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
637.4
MW (Da)
6.93
ALogP
6
HBA
2
HBD
80.7
PSA (Ų)
0.20
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acyl-CoA:cholesterol acyltransferase CHEMBL6141 | IC50 | 5.89 | 5.755 | 1300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acyl-CoA:cholesterol acyltransferase | IC50 | = | 1300.0 | nM | 5.89 | Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from r... | 8496930 |
| Acyl-CoA:cholesterol acyltransferase | IC50 | = | 2400.0 | nM | 5.62 | Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from r... | 8496930 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8496930 | 10.1021/jm00063a013 | Acyl-CoA:cholesterol acyltransferase | 2 |
Data from ChEMBL 36 via Core Engine