Compound Detail
CHEMBL4577890
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Basic Information
| ChEMBL ID | CHEMBL4577890 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VQJXARNGHJKOSW-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
458.5
MW (Da)
5.46
ALogP
6
HBA
2
HBD
98.5
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetyl-CoA carboxylase 1 CHEMBL3351 | IC50 | 8.42 | 8.42 | 3.8 | 1 |
| Acetyl-CoA carboxylase 2 CHEMBL4829 | IC50 | 7.11 | 7.11 | 77.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetyl-CoA carboxylase 1 | IC50 | = | 3.8 | nM | 8.42 | Inhibition of recombinant human His-tagged ACC1 expressed in baculovirus infecte... | 31672259 |
| Acetyl-CoA carboxylase 2 | IC50 | = | 77.0 | nM | 7.11 | Inhibition of recombinant human His-tagged ACC2 expressed in baculovirus infecte... | 31672259 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31672259 | 10.1016/j.bmcl.2019.126749 | Acetyl-CoA carboxylase 1 | 1 |
| 31672259 | 10.1016/j.bmcl.2019.126749 | Acetyl-CoA carboxylase 2 | 1 |
| 31672259 | 10.1016/j.bmcl.2019.126749 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine