Compound Detail
CHEMBL5918349
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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]2C[C@@H](S(C)(=O)=O)C[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL5918349 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZUQADUPKKWSNQ-AYXBWRKRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
671.8
MW (Da)
4.38
ALogP
12
HBA
1
HBD
159.9
PSA (Ų)
0.26
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetyl-CoA carboxylase 1 CHEMBL3351 | IC50 | 9.33 | 9.33 | 0.5 | 1 |
| Acetyl-CoA carboxylase 2 CHEMBL4829 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetyl-CoA carboxylase 1 | IC50 | = | 0.47 | nM | 9.33 | Kinase Assay: a. 4.5 μL/well of ACC1/ACC2 working solution (2.22 nM) was add... | - |
| Acetyl-CoA carboxylase 2 | IC50 | = | 2.19 | nM | 8.66 | Kinase Assay: a. 4.5 μL/well of ACC1/ACC2 working solution (2.22 nM) was add... | - |
Data from ChEMBL 36 via Core Engine