Compound Detail
CHEMBL4797429
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Basic Information
| ChEMBL ID | CHEMBL4797429 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTZLGFSNOPDVSN-SOFGYWHQSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
270.3
MW (Da)
2.41
ALogP
4
HBA
1
HBD
68.1
PSA (Ų)
0.93
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.9
Ki 2 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.6 | 6.6 | 250.0 | 1 |
| Melatonin receptor type 1B CHEMBL1946 | Ki | 6.58 | 6.58 | 260.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 4.9 | 4.9 | 12500.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.45 | 4.45 | 35700.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.39 | 4.39 | 40600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 250.0 | nM | 6.6 | Displacement of [125l]-lodomelatonin from hamster brain cell QR2 incubated for 6... | 32018096 |
| Melatonin receptor type 1B | Ki | = | 260.0 | nM | 6.58 | Displacement of [125l]-lodomelatonin from human MT2 receptor expressed in CHO ce... | 32018096 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 12500.0 | nM | 4.9 | Inhibition of human 5-Lipoxygenase using H2DCFDA as substrate preincubated for 5... | 32018096 |
| Amine oxidase [flavin-containing] B | IC50 | = | 35700.0 | nM | 4.45 | Inhibition of human MAO-B using p-tyramine as substrate by Amplex Red reagent ba... | 32018096 |
| Amine oxidase [flavin-containing] A | IC50 | = | 40600.0 | nM | 4.39 | Inhibition of human MAO-A using p-tyramine as substrate by Amplex Red reagent ba... | 32018096 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32018096 | 10.1016/j.ejmech.2020.112090 | Melatonin receptor type 1A | 2 |
| 32018096 | 10.1016/j.ejmech.2020.112090 | Melatonin receptor type 1B | 1 |
| 32018096 | 10.1016/j.ejmech.2020.112090 | Unchecked | 1 |
| 32018096 | 10.1016/j.ejmech.2020.112090 | No relevant target | 1 |
| 32018096 | 10.1016/j.ejmech.2020.112090 | Nuclear factor erythroid 2-related factor 2 | 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