Compound Detail
CHEMBL2419596
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Basic Information
| ChEMBL ID | CHEMBL2419596 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXUGLISADYYLBK-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
6
PK Parameters
11
Publications
0
Known Names
Molecular Properties
447.5
MW (Da)
3.16
ALogP
6
HBA
1
HBD
89.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetyl-CoA carboxylase 2 CHEMBL4829 | IC50 | 8.4 | 8.34 | 4.0 | 2 |
| Acetyl-CoA carboxylase 1 CHEMBL3351 | IC50 | 8.0 | 7.85 | 10.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2070.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 29.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 8.0 | mL.min-1.g-1 | Homo sapiens |
| Cmax | 900.48 | nM | Rattus norvegicus |
| F | 71.0 | % | Rattus norvegicus |
| Vd | 1.7 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetyl-CoA carboxylase 2 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of human ACC2 using acetyl-CoA as substrate assessed as [14C]malonyl-... | 23981033 |
| Acetyl-CoA carboxylase 2 | IC50 | = | 5.2 | nM | 8.28 | Inhibition Assay: Preparation of rhACC2. Human ACC2 inhibition was measured usin... | - |
| Acetyl-CoA carboxylase 1 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of human ACC1 using acetyl-CoA as substrate assessed as [14C]malonyl-... | 23981033 |
| Acetyl-CoA carboxylase 1 | IC50 | = | 20.0 | nM | 7.7 | Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23981033 | 10.1021/jm401033t | Rattus norvegicus | 6 |
| 23981033 | 10.1021/jm401033t | No relevant target | 3 |
| 23981033 | 10.1021/jm401033t | Cytochrome P450 3A4 | 1 |
| 23981033 | 10.1021/jm401033t | Cytochrome P450 2D6 | 1 |
| 23981033 | 10.1021/jm401033t | Cytochrome P450 2C9 | 1 |
| 23981033 | 10.1021/jm401033t | Cytochrome P450 2C8 | 1 |
| 23981033 | 10.1021/jm401033t | Cytochrome P450 1A2 | 1 |
| 23981033 | 10.1021/jm401033t | ADMET | 1 |
| 23981033 | 10.1021/jm401033t | Acetyl-CoA carboxylase 1 | 1 |
| 23981033 | 10.1021/jm401033t | Acetyl-CoA carboxylase 2 | 1 |
| 23981033 | 10.1021/jm401033t | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine