Compound Detail
CHEMBL284521
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Basic Information
| ChEMBL ID | CHEMBL284521 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UDLASALUJLTGJV-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
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 3 meas. best 6.53
Ki 1 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor CHEMBL2094268 | Ki | 7.14 | 7.14 | 72.8 | 1 |
| Melatonin receptor CHEMBL2094268 | IC50 | 6.53 | 6.53 | 295.0 | 1 |
| Palmitoleoyl-protein carboxylesterase NOTUM CHEMBL3714531 | IC50 | 4.43 | 4.43 | 37200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor | Ki | = | 72.8 | nM | 7.14 | Binding affinity for Melatonin receptor using 2-[125I]iodomelatonin as radioliga... | 9748358 |
| Melatonin receptor | IC50 | = | 295.0 | nM | 6.53 | inhibitory concentration against Melatonin receptor | 9748358 |
| Palmitoleoyl-protein carboxylesterase NOTUM | IC50 | = | 37200.0 | nM | 4.43 | Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in H... | 32787107 |
| Palmitoleoyl-protein carboxylesterase NOTUM | IC50 | = | 37200.0 | nM | 4.43 | Inhibition of human Notum using OPTS substrate by fluorescence based assay | 33783220 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9748358 | 10.1021/jm9810093 | Melatonin receptor | 3 |
| 9748358 | 10.1021/jm9810093 | Melatonin receptor type 1C | 1 |
| 12672242 | 10.1021/jm020982d | Melatonin receptor type 1A | 1 |
| 12672242 | 10.1021/jm020982d | Melatonin receptor type 1B | 1 |
| 32787107 | 10.1021/acs.jmedchem.0c00660 | Palmitoleoyl-protein carboxylesterase NOTUM | 1 |
| 33783220 | 10.1021/acs.jmedchem.0c01974 | Palmitoleoyl-protein carboxylesterase NOTUM | 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