Compound Detail
CHEMBL1170494
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CC(=O)N1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5ccccc5)nc(-c5ccc6[nH]c(CN(C)C)c(C)c6c5)c4)CC3)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL1170494 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKFBFGQUYFJGTL-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
689.9
MW (Da)
5.27
ALogP
6
HBA
1
HBD
96.1
PSA (Ų)
0.28
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetyl-CoA carboxylase CHEMBL3885507 | IC50 | 8.08 | 8.08 | 8.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetyl-CoA carboxylase | IC50 | = | 8.4 | nM | 8.08 | 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 | Acetyl-CoA carboxylase | 1 |
Data from ChEMBL 36 via Core Engine