Compound Detail
CHEMBL6057395
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CCS(=O)(=O)N1CC(n2c(=O)c3c(C)c(-c4ncco4)sc3n(CC(OC3CCOCC3)c3ccccc3OC)c2=O)C1
Basic Information
| ChEMBL ID | CHEMBL6057395 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGPATVRBNQRLJJ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
630.8
MW (Da)
3.34
ALogP
12
HBA
0
HBD
135.1
PSA (Ų)
0.26
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetyl-CoA carboxylase 1 CHEMBL3351 | IC50 | 8.87 | 8.87 | 1.4 | 1 |
| Acetyl-CoA carboxylase 2 CHEMBL4829 | IC50 | 8.16 | 8.16 | 6.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetyl-CoA carboxylase 1 | IC50 | = | 1.35 | nM | 8.87 | ACC1 Enzyme Activity Assay: 4.5 μL of 2.2×ACC1 enzyme (2 nM) working solution wa... | - |
| Acetyl-CoA carboxylase 2 | IC50 | = | 6.85 | nM | 8.16 | ACC2 Enzyme Activity Assay: 4.5 μL of 2.2×ACC2 enzyme (1.1 nM) working solution ... | - |
Data from ChEMBL 36 via Core Engine