Compound Detail
CHEMBL189449
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Basic Information
| ChEMBL ID | CHEMBL189449 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PQZZGTZTKGECDT-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
295.4
MW (Da)
3.06
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.94
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor type 1B CHEMBL1946 | Ki | 9.18 | 9.0833 | 0.7 | 3 |
| Melatonin receptor type 1A CHEMBL1945 | Ki | 8.21 | 7.9967 | 6.2 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor type 1B | Ki | = | 0.6607 | nM | 9.18 | Binding affinity for human recombinant Melatonin receptor type 2 expressed in NI... | 15293992 |
| Melatonin receptor type 1B | Ki | = | 0.6607 | nM | 9.18 | Inhibition of 2-[125I]iodomelatonin binding to human melatonin receptor MT2 expr... | 15943478 |
| Melatonin receptor type 1B | Ki | = | 1.3 | nM | 8.89 | Antagonist activity at MT2 receptor (unknown origin) expressed in mouse NIH3T3 c... | 24228714 |
| Melatonin receptor type 1A | Ki | = | 6.166 | nM | 8.21 | Binding affinity for human recombinant Melatonin receptor type 1 expressed in NI... | 15293992 |
| Melatonin receptor type 1A | Ki | = | 6.166 | nM | 8.21 | Inhibition of 2-[125I]iodomelatonin binding to human melatonin receptor type 1A ... | 15943478 |
| Melatonin receptor type 1A | Ki | = | 27.0 | nM | 7.57 | Antagonist activity at MT1 receptor (unknown origin) expressed in mouse NIH3T3 c... | 24228714 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15293992 | 10.1021/jm040768k | Melatonin receptor type 1A | 2 |
| 15293992 | 10.1021/jm040768k | Melatonin receptor type 1B | 2 |
| 15943478 | 10.1021/jm048956y | Melatonin receptor type 1A | 1 |
| 15943478 | 10.1021/jm048956y | Melatonin receptor type 1B | 1 |
| 24228714 | 10.1021/jm401343c | Melatonin receptor type 1A | 1 |
| 24228714 | 10.1021/jm401343c | Melatonin receptor type 1B | 1 |
Data from ChEMBL 36 via Core Engine