Compound Detail
CHEMBL1683789
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CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCN(C2CCN(C(=O)OC(C)(C)C)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL1683789 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BOTXYFKOQUBHJZ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
515.7
MW (Da)
4.20
ALogP
6
HBA
2
HBD
94.2
PSA (Ų)
0.64
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetyl-CoA carboxylase CHEMBL3885507 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 7.1 | 7.1 | 79.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetyl-CoA carboxylase | IC50 | = | 24.0 | nM | 7.62 | Inhibition of human ACC1/2 assessed as [14C]malonyl-CoA synthesis | 21324704 |
| HepG2 | IC50 | = | 79.0 | nM | 7.1 | Inhibition of fatty acid synthesis in human HepG2 cells assessed as [14C]acetate... | 21324704 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21324704 | 10.1016/j.bmc.2011.01.041 | HepG2 | 1 |
| 21324704 | 10.1016/j.bmc.2011.01.041 | Acetyl-CoA carboxylase | 1 |
| 21324704 | 10.1016/j.bmc.2011.01.041 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine