Compound Detail
CHEMBL134330
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Basic Information
| ChEMBL ID | CHEMBL134330 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLXDSYKOBKBWJQ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
259.4
MW (Da)
2.57
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor CHEMBL2094268 | Ki | 10.76 | 10.76 | 0.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.9 | 5.9 | 1250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor | Ki | = | 0.0174 | nM | 10.76 | Binding affinity against human Melatonin receptor type 1A (MT1) in CHO cells | 12213063 |
| Unchecked | Ki | = | 1250.0 | nM | 5.9 | Binding affinity against Melatonin receptor 3 (MT3) of Syrian hamster brain and ... | 12213063 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31158845 | 10.1038/s41586-019-1291-3 | ADMET | 58 |
| 12213063 | 10.1021/jm0201159 | Melatonin receptor | 1 |
| 12213063 | 10.1021/jm0201159 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine