Compound Detail
CHEMBL3699884
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CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4[nH]nc(C#N)c4c3)CC1)C2
Basic Information
| ChEMBL ID | CHEMBL3699884 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLFHKQCEQNQXDA-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
431.5
MW (Da)
2.35
ALogP
6
HBA
2
HBD
119.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetyl-CoA carboxylase 2 CHEMBL4829 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Acetyl-CoA carboxylase 1 CHEMBL3351 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetyl-CoA carboxylase 2 | IC50 | = | 14.0 | nM | 7.85 | Inhibition Assay: Preparation of rhACC2. Human ACC2 inhibition was measured usin... | - |
| Acetyl-CoA carboxylase 1 | IC50 | = | 43.0 | nM | 7.37 | Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with ... | - |
Data from ChEMBL 36 via Core Engine