Compound Detail
CHEMBL1170515
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CC(=O)N1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5ccccc5)nc(-c5ccc(CCO)cc5)c4)CC3)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL1170515 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSEJRCOGQBPQIQ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
623.8
MW (Da)
3.96
ALogP
6
HBA
1
HBD
97.3
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetyl-CoA carboxylase CHEMBL3885507 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.79 | 5.79 | 1622.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetyl-CoA carboxylase | IC50 | = | 27.0 | nM | 7.57 | Inhibition of human ACC1/2-mediated malonyl-CoA synthesis | 20537533 |
| Unchecked | IC50 | = | 1622.0 | nM | 5.79 | Inhibition of human ACC in HepG2 cells assessed as decrease in fatty acid synthe... | 20537533 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20537533 | 10.1016/j.bmcl.2010.04.134 | Unchecked | 1 |
| 20537533 | 10.1016/j.bmcl.2010.04.134 | Acetyl-CoA carboxylase | 1 |
Data from ChEMBL 36 via Core Engine