Compound Detail
CHEMBL3110076
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Basic Information
| ChEMBL ID | CHEMBL3110076 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRAMOXHZLIIJGI-INIZCTEOSA-N |
5
Targets
6
Activities
1
Assay Types
12
PK Parameters
11
Publications
0
Known Names
Molecular Properties
413.5
MW (Da)
3.01
ALogP
7
HBA
1
HBD
83.7
PSA (Ų)
0.78
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetyl-CoA carboxylase 2 CHEMBL4829 | IC50 | 8.09 | 7.68 | 8.2 | 2 |
| Acetyl-CoA carboxylase 2 CHEMBL3108631 | IC50 | 7.05 | 7.05 | 89.0 | 1 |
| Acetyl-CoA carboxylase 1 CHEMBL3351 | IC50 | 6.71 | 6.71 | 193.0 | 1 |
| Acetyl-CoA carboxylase 1 CHEMBL3086 | IC50 | 6.37 | 6.37 | 427.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.15 | 6.15 | 710.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 8880.0 | ng.hr/Kg | Mus musculus |
| AUC | 2485.0 | ng.hr/Kg | Rattus norvegicus |
| CL | 3.5 | mL.min-1.kg-1 | Mus musculus |
| CL | 11.33 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 45.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 29.0 | mL.min-1.g-1 | Homo sapiens |
| Cmax | 5800.0 | nM | Mus musculus |
| Cmax | 1200.0 | nM | Rattus norvegicus |
| F | 46.0 | % | Mus musculus |
| F | 34.0 | % | Rattus norvegicus |
| T1/2 | 3.5 | hr | Mus musculus |
| T1/2 | 3.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetyl-CoA carboxylase 2 | IC50 | = | 8.2 | nM | 8.09 | Inhibition of human ACC2 expressed in CHOK1 cells assessed as acetylCoA to malon... | 24294923 |
| Acetyl-CoA carboxylase 2 | IC50 | = | 54.0 | nM | 7.27 | Inhibition of human ACC2 assessed as acetylCoA to malonylCoA conversion after 10... | 24294923 |
| Acetyl-CoA carboxylase 2 | IC50 | = | 89.0 | nM | 7.05 | Inhibition of mouse ACC2 | 24294923 |
| Acetyl-CoA carboxylase 1 | IC50 | = | 193.0 | nM | 6.71 | Inhibition of human ACC1 assessed as acetylCoA to malonylCoA conversion after 10... | 24294923 |
| Acetyl-CoA carboxylase 1 | IC50 | = | 427.0 | nM | 6.37 | Inhibition of mouse ACC1 | 24294923 |
| Unchecked | IC50 | = | 710.0 | nM | 6.15 | Inhibition of benzodiazepine receptor (unknown origin) | 24294923 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24294923 | 10.1021/jm401601s | Mus musculus | 33 |
| 24294923 | 10.1021/jm401601s | Plasma | 9 |
| 24294923 | 10.1021/jm401601s | Rattus norvegicus | 6 |
| 24294923 | 10.1021/jm401601s | Molecular identity unknown | 3 |
| 24294923 | 10.1021/jm401601s | Acetyl-CoA carboxylase 2 | 3 |
| 24294923 | 10.1021/jm401601s | Acetyl-CoA carboxylase 1 | 2 |
| 24294923 | 10.1021/jm401601s | Liver microsome | 2 |
| 24294923 | 10.1021/jm401601s | Salmonella typhimurium | 1 |
| 24294923 | 10.1021/jm401601s | Unchecked | 1 |
| 24294923 | 10.1021/jm401601s | Cytochrome P450 2D6 | 1 |
| 24294923 | 10.1021/jm401601s | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine