Compound Detail
CHEMBL105777
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Basic Information
| ChEMBL ID | CHEMBL105777 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJBANYOUDWJPMR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
378.4
MW (Da)
4.67
ALogP
5
HBA
2
HBD
66.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HaCaT CHEMBL614392 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Polyunsaturated fatty acid lipoxygenase ALOX12 CHEMBL3225 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 23.0 | hr | - |
| T1/2 | 5.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HaCaT | IC50 | = | 3000.0 | nM | 5.52 | Tested for antiproliferative activity against HaCaT cells | 8759634 |
| Polyunsaturated fatty acid lipoxygenase ALOX12 | IC50 | = | 30000.0 | nM | 4.52 | Tested for inhibition of 12-LO (12-lipoxygenase) as an inhibitor of 12(S)-HETE b... | 8759634 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8759634 | 10.1021/jm960259l | ADMET | 3 |
| 8759634 | 10.1021/jm960259l | Unchecked | 1 |
| 8759634 | 10.1021/jm960259l | Arachidonate 5-lipoxygenase | 1 |
| 8759634 | 10.1021/jm960259l | Polyunsaturated fatty acid lipoxygenase ALOX12 | 1 |
| 8759634 | 10.1021/jm960259l | HaCaT | 1 |
Data from ChEMBL 36 via Core Engine