Compound Detail
CHEMBL4557289
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COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)O)c4)ccc2O3)cc2c1c(C)cn2C1CC1
Basic Information
| ChEMBL ID | CHEMBL4557289 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WDBNGXLHMZSUEI-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
565.6
MW (Da)
5.69
ALogP
7
HBA
1
HBD
111.0
PSA (Ų)
0.33
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetyl-CoA carboxylase 1 CHEMBL3351 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Acetyl-CoA carboxylase 2 CHEMBL4829 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetyl-CoA carboxylase 1 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of ACC1 (unknown origin) | 31930920 |
| Acetyl-CoA carboxylase 2 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of ACC2 (unknown origin) | 31930920 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31930920 | 10.1021/acs.jmedchem.9b01701 | Acetyl-CoA carboxylase 1 | 1 |
| 31930920 | 10.1021/acs.jmedchem.9b01701 | Acetyl-CoA carboxylase 2 | 1 |
Data from ChEMBL 36 via Core Engine