Compound Detail
CHEMBL4778192
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Basic Information
| ChEMBL ID | CHEMBL4778192 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WYHAXZNIVSDTLE-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
341.4
MW (Da)
3.30
ALogP
5
HBA
1
HBD
73.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.65
Ki 1 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor type 1B CHEMBL1946 | Ki | 6.41 | 6.41 | 390.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 4.65 | 4.65 | 22500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor type 1B | Ki | = | 390.0 | nM | 6.41 | Displacement of [125l]-lodomelatonin from human MT2 receptor expressed in CHO ce... | 32018096 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 22500.0 | nM | 4.65 | Inhibition of human 5-Lipoxygenase using H2DCFDA as substrate preincubated for 5... | 32018096 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32018096 | 10.1016/j.ejmech.2020.112090 | Melatonin receptor type 1A | 1 |
| 32018096 | 10.1016/j.ejmech.2020.112090 | Melatonin receptor type 1B | 1 |
| 32018096 | 10.1016/j.ejmech.2020.112090 | No relevant target | 1 |
| 32018096 | 10.1016/j.ejmech.2020.112090 | Amine oxidase [flavin-containing] A | 1 |
| 32018096 | 10.1016/j.ejmech.2020.112090 | Amine oxidase [flavin-containing] B | 1 |
| 32018096 | 10.1016/j.ejmech.2020.112090 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 32018096 | 10.1016/j.ejmech.2020.112090 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine