Compound Detail
CHEMBL3699881
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COc1ccc(C)c2[nH]c(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12
Basic Information
| ChEMBL ID | CHEMBL3699881 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LUBZFJHAWKWRTE-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
449.6
MW (Da)
3.40
ALogP
5
HBA
2
HBD
92.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetyl-CoA carboxylase 2 CHEMBL4829 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| Acetyl-CoA carboxylase 1 CHEMBL3351 | IC50 | 8.13 | 8.13 | 7.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetyl-CoA carboxylase 2 | IC50 | = | 1.9 | nM | 8.72 | Inhibition Assay: Preparation of rhACC2. Human ACC2 inhibition was measured usin... | - |
| Acetyl-CoA carboxylase 1 | IC50 | = | 7.4 | nM | 8.13 | Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with ... | - |
Data from ChEMBL 36 via Core Engine