Compound Detail
CHEMBL124076
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Basic Information
| ChEMBL ID | CHEMBL124076 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWZDGVUWUUVDQA-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
220.2
MW (Da)
1.99
ALogP
1
HBA
2
HBD
44.9
PSA (Ų)
0.82
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.63
Ki 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor CHEMBL2095154 | Ki | 6.8 | 6.8 | 158.5 | 1 |
| Skeletonema costatum CHEMBL613052 | IC50 | 4.63 | 4.63 | 23200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor | Ki | = | 158.49 | nM | 6.8 | Binding affinity against chicken brain melatonin receptors using 2-[125I]iodomel... | 9057860 |
| Skeletonema costatum | IC50 | = | 23200.0 | nM | 4.63 | Anti-phytoplankton activity against Skeletonema grethae assessed as reduction in... | 38319739 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9748358 | 10.1021/jm9810093 | Melatonin receptor | 1 |
| 9057860 | 10.1021/jm960680+ | Melatonin receptor | 1 |
| 38319739 | 10.1021/acs.jnatprod.3c01178 | Karenia brevis | 1 |
| 38319739 | 10.1021/acs.jnatprod.3c01178 | Skeletonema costatum | 1 |
Data from ChEMBL 36 via Core Engine