Compound Detail
CHEMBL4204041
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Basic Information
| ChEMBL ID | CHEMBL4204041 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LKUMSNIZHCXTOE-QNJILJPISA-N |
2
Targets
3
Activities
1
Assay Types
5
PK Parameters
15
Publications
0
Known Names
Molecular Properties
366.6
MW (Da)
6.98
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.4 | 7.31 | 40.0 | 2 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3593154 | IC50 | 5.24 | 5.24 | 5820.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 280.2 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 274.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 134.5 | nM | Rattus norvegicus |
| T1/2 | 1.8 | hr | Rattus norvegicus |
| Tmax | 7.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 40.0 | nM | 7.4 | Inhibition of rat small intestinal mucosal alpha-glucosidase using p-nitrophenyl... | 29634260 |
| Unchecked | IC50 | = | 60.0 | nM | 7.22 | Inhibition of rat small intestinal mucosal alpha-glucosidase using p-nitrophenyl... | 29634260 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 5820.0 | nM | 5.24 | Inhibition of pig liver microsomal HMG-CoA reductase by colorimetric method | 29634260 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29634260 | 10.1021/acs.jmedchem.8b00107 | Mus musculus | 71 |
| 29634260 | 10.1021/acs.jmedchem.8b00107 | Rattus norvegicus | 5 |
| 29634260 | 10.1021/acs.jmedchem.8b00107 | Lachnospiraceae | 2 |
| 29634260 | 10.1021/acs.jmedchem.8b00107 | Unchecked | 2 |
| 29634260 | 10.1021/acs.jmedchem.8b00107 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 2 |
| 29634260 | 10.1021/acs.jmedchem.8b00107 | Oscillibacter | 1 |
| 29634260 | 10.1021/acs.jmedchem.8b00107 | Alistipes | 1 |
| 29634260 | 10.1021/acs.jmedchem.8b00107 | Selenomonas | 1 |
| 29634260 | 10.1021/acs.jmedchem.8b00107 | Fusobacterium | 1 |
| 29634260 | 10.1021/acs.jmedchem.8b00107 | Prevotella | 1 |
| 29634260 | 10.1021/acs.jmedchem.8b00107 | Neisseria | 1 |
| 29634260 | 10.1021/acs.jmedchem.8b00107 | Gammaproteobacteria | 1 |
| 29634260 | 10.1021/acs.jmedchem.8b00107 | Betaproteobacteria | 1 |
| 29634260 | 10.1021/acs.jmedchem.8b00107 | Alphaproteobacteria | 1 |
| 29634260 | 10.1021/acs.jmedchem.8b00107 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine