Compound Detail
CHEMBL4528475
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Basic Information
| ChEMBL ID | CHEMBL4528475 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LFGMRAFNOXGCKM-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
6
PK Parameters
11
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
5.20
ALogP
6
HBA
2
HBD
112.5
PSA (Ų)
0.39
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetyl-CoA carboxylase 1 CHEMBL3351 | IC50 | 8.82 | 8.505 | 1.5 | 2 |
| Acetyl-CoA carboxylase 1 CHEMBL3086 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
| Acetyl-CoA carboxylase 2 CHEMBL4829 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 14404.2 | ng.hr.mL-1 | Mus musculus |
| CL | 1.233 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 4895.5 | nM | Mus musculus |
| F | 105.2 | % | Mus musculus |
| MRT | 4.28 | hr | Mus musculus |
| T1/2 | 8.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetyl-CoA carboxylase 1 | IC50 | = | 1.5 | nM | 8.82 | Inhibition of recombinant human His-tagged ACC1 expressed in baculovirus infecte... | 31672259 |
| Acetyl-CoA carboxylase 1 | IC50 | = | 3.9 | nM | 8.41 | Inhibition of mouse His-tagged ACC1 expressed in baculovirus infected SF9 cells ... | 31672259 |
| Acetyl-CoA carboxylase 1 | IC50 | = | 6.4 | nM | 8.19 | Inhibition of ACC1 in human HCT116 cells assessed as reduction in [14C]acetate u... | 31672259 |
| Acetyl-CoA carboxylase 2 | IC50 | = | 140.0 | nM | 6.85 | Inhibition of recombinant human His-tagged ACC2 expressed in baculovirus infecte... | 31672259 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31672259 | 10.1016/j.bmcl.2019.126749 | ADMET | 10 |
| 31672259 | 10.1016/j.bmcl.2019.126749 | Acetyl-CoA carboxylase 1 | 4 |
| 31672259 | 10.1016/j.bmcl.2019.126749 | Acetyl-CoA carboxylase 2 | 3 |
| 31672259 | 10.1016/j.bmcl.2019.126749 | No relevant target | 3 |
| 31672259 | 10.1016/j.bmcl.2019.126749 | 786-0 | 3 |
| 31672259 | 10.1016/j.bmcl.2019.126749 | Unchecked | 1 |
| 31672259 | 10.1016/j.bmcl.2019.126749 | Cytochrome P450 2C8 | 1 |
| 31672259 | 10.1016/j.bmcl.2019.126749 | Cytochrome P450 2C9 | 1 |
| 31672259 | 10.1016/j.bmcl.2019.126749 | Cytochrome P450 2D6 | 1 |
| 31672259 | 10.1016/j.bmcl.2019.126749 | Cytochrome P450 3A4 | 1 |
| 31672259 | 10.1016/j.bmcl.2019.126749 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine