Compound Detail
CHEMBL5840411
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COc1ccccc1C(Cn1c(=O)n(C2CC(C(=O)O)C2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL5840411 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRAGAYUABZPLPT-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
581.6
MW (Da)
4.17
ALogP
11
HBA
1
HBD
135.0
PSA (Ų)
0.31
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetyl-CoA carboxylase 1 CHEMBL3351 | IC50 | 9.16 | 9.16 | 0.7 | 1 |
| Acetyl-CoA carboxylase 2 CHEMBL4829 | IC50 | 8.29 | 8.29 | 5.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetyl-CoA carboxylase 1 | IC50 | = | 0.69 | nM | 9.16 | ACC1 Enzyme Activity Assay: 4.5 μL of 2.2×ACC1 enzyme (2 nM) working solution wa... | - |
| Acetyl-CoA carboxylase 2 | IC50 | = | 5.13 | nM | 8.29 | ACC2 Enzyme Activity Assay: 4.5 μL of 2.2×ACC2 enzyme (1.1 nM) working solution ... | - |
Data from ChEMBL 36 via Core Engine