Compound Detail
CHEMBL27885
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Basic Information
| ChEMBL ID | CHEMBL27885 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KIRGLCXNEVICOG-SOFGYWHQSA-N |
6
Targets
6
Activities
1
Assay Types
4
PK Parameters
12
Publications
0
Known Names
Molecular Properties
449.7
MW (Da)
7.48
ALogP
4
HBA
0
HBD
12.5
PSA (Ų)
0.31
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | IC50 | 8.14 | 8.14 | 7.2 | 1 |
| Squalene monooxygenase CHEMBL3592 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
| Canis familiaris CHEMBL373 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1392.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 731.62 | nM | Rattus norvegicus |
| F | 16.5 | % | Rattus norvegicus |
| Tmax | 1.67 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | IC50 | = | 7.2 | nM | 8.14 | In vitro inhibitory activity was evaluated against human squalence epoxidase | 14741258 |
| Squalene monooxygenase | IC50 | = | 20.0 | nM | 7.7 | In vitro inhibitory activity against pig liver microsomal squalene epoxidase | 7650673 |
| HepG2 | IC50 | = | 20.0 | nM | 7.7 | In vitro ability to inhibit cholesterol biosynthesis in HepG2 cells in culture f... | 7650673 |
| Unchecked | IC50 | = | 20.0 | nM | 7.7 | In vitro ability to inhibit cholesterol biosynthesis in HepG2 cells in culture f... | 7650673 |
| Rattus norvegicus | IC50 | = | 36.0 | nM | 7.44 | In vitro inhibitory activity was evaluated against rat squalence epoxidase | 14741258 |
| Canis familiaris | IC50 | = | 43.0 | nM | 7.37 | In vitro inhibitory activity was evaluated against dog squalence epoxidase | 14741258 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14741258 | 10.1016/j.bmcl.2003.11.072 | Rattus norvegicus | 5 |
| 14741258 | 10.1016/j.bmcl.2003.11.072 | Canis familiaris | 4 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 9871762 | 10.1016/s0960-894x(98)00213-3 | Squalene monooxygenase | 1 |
| 14741258 | 10.1016/j.bmcl.2003.11.072 | Homo sapiens | 1 |
| 14741258 | 10.1016/j.bmcl.2003.11.072 | No relevant target | 1 |
| 7650673 | 10.1021/jm00017a004 | Squalene monooxygenase | 1 |
| 7650673 | 10.1021/jm00017a004 | HepG2 | 1 |
| 7650673 | 10.1021/jm00017a004 | Unchecked | 1 |
| 7650673 | 10.1021/jm00017a004 | Rattus norvegicus | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 38804887 | 10.1021/acs.jmedchem.4c00402 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine