Compound Detail
CHEMBL1170510
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COc1ccc(-c2cc(C(=O)N3CCN(C4CCN(C(=O)C5CCN(C(C)=O)CC5)CC4)CC3)cc(-c3ccc4[nH]ccc4c3)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL1170510 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEOXRZPYDKSMGX-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
648.8
MW (Da)
4.91
ALogP
6
HBA
1
HBD
102.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetyl-CoA carboxylase CHEMBL3885507 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetyl-CoA carboxylase | IC50 | = | 21.0 | nM | 7.68 | Inhibition of human ACC1/2-mediated malonyl-CoA synthesis | 20537533 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20537533 | 10.1016/j.bmcl.2010.04.134 | ADMET | 1 |
| 20537533 | 10.1016/j.bmcl.2010.04.134 | Acetyl-CoA carboxylase | 1 |
Data from ChEMBL 36 via Core Engine