Compound Detail
CHEMBL139873
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Basic Information
| ChEMBL ID | CHEMBL139873 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTPPFSHBXMRSTQ-UHFFFAOYSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
300.4
MW (Da)
3.13
ALogP
3
HBA
1
HBD
43.3
PSA (Ų)
0.89
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.59
IC50 1 meas. best 5.0
Ki 1 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor CHEMBL2095154 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| Melanophore CHEMBL614313 | EC50 | 6.59 | 6.59 | 258.0 | 1 |
| Melanophore CHEMBL614313 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor | Ki | = | 24.0 | nM | 7.62 | Binding affinity towards melatonin receptor, determined in chicken brain membran... | 9484496 |
| Melanophore | EC50 | = | 258.0 | nM | 6.59 | Effective concentration required to produce 50% of the maximal pigment aggregati... | 9484496 |
| Melanophore | IC50 | = | 10000.0 | nM | 5.0 | Inhibitory concentration against melatonin-induced pigment aggregation by 50% in... | 9484496 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9484496 | 10.1021/jm970246n | Melanophore | 2 |
| 9484496 | 10.1021/jm970246n | Melatonin receptor | 1 |
Data from ChEMBL 36 via Core Engine