Compound Detail
CHEMBL5757590
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COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)O[C@@H]1C[C@@H]2CC(O)(C#N)C[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL5757590 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WOGMHGVBRYDDPM-MDXNIIKZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
634.7
MW (Da)
4.22
ALogP
12
HBA
2
HBD
169.8
PSA (Ų)
0.25
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetyl-CoA carboxylase 1 CHEMBL3351 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Acetyl-CoA carboxylase 2 CHEMBL4829 | IC50 | 8.27 | 8.27 | 5.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetyl-CoA carboxylase 1 | IC50 | = | 1.43 | nM | 8.85 | Kinase Assay: a. 4.5 μL/well of ACC1/ACC2 working solution (2.22 nM) was add... | - |
| Acetyl-CoA carboxylase 2 | IC50 | = | 5.4 | nM | 8.27 | Kinase Assay: a. 4.5 μL/well of ACC1/ACC2 working solution (2.22 nM) was add... | - |
Data from ChEMBL 36 via Core Engine