Compound Detail
CHEMBL138201
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL138201 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLPUGZFAQMFQAA-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
333.4
MW (Da)
4.12
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.0
IC50 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 8.0 | 7.65 | 9.9 | 4 |
| Melatonin receptor type 1A CHEMBL1945 | IC50 | 7.8 | 7.8 | 15.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 9.9 | nM | 8.0 | Displacement of [125I]iodomelatonin form human MT2 receptor expressed in HEK cel... | 22301214 |
| Unchecked | Ki | = | 9.9 | nM | 8.0 | Displacement of [125I]iodomelatonin form human MT2 receptor expressed in CHO cel... | 22301214 |
| Melatonin receptor type 1A | IC50 | = | 15.85 | nM | 7.8 | Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin... | 9804685 |
| Unchecked | Ki | = | 50.0 | nM | 7.3 | Displacement of [125I]iodomelatonin form human MT1 receptor expressed in HEK cel... | 22301214 |
| Unchecked | Ki | = | 50.0 | nM | 7.3 | Displacement of [125I]iodomelatonin form human MT1 receptor expressed in CHO cel... | 22301214 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22301214 | 10.1016/j.ejmech.2012.01.027 | Unchecked | 4 |
| 9804685 | 10.1021/jm980026p | Melatonin receptor type 1A | 1 |
Data from ChEMBL 36 via Core Engine