Compound Detail
CHEMBL1613157
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Basic Information
| ChEMBL ID | CHEMBL1613157 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSMGILWIFGCKCS-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
375.5
MW (Da)
4.74
ALogP
4
HBA
1
HBD
39.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.43
IC50 2 meas. best 6.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled receptor 55 CHEMBL1075322 | IC50 | 6.04 | 6.04 | 917.0 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 5.43 | 5.43 | 3700.0 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | IC50 | 5.24 | 5.24 | 5820.0 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 4.85 | 4.85 | 14100.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 4.81 | 4.81 | 15600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G-protein coupled receptor 55 | IC50 | = | 917.0 | nM | 6.04 | PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-... | - |
| 5-hydroxytryptamine receptor 6 | Ki | = | 3700.0 | nM | 5.43 | Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cell memb... | 29679900 |
| Cannabinoid receptor 1 | IC50 | = | 5820.0 | nM | 5.24 | PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 usin... | - |
| 5-hydroxytryptamine receptor 7 | Ki | = | 14100.0 | nM | 4.85 | Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cell me... | 29679900 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 15600.0 | nM | 4.81 | Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 ce... | 29679900 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29679900 | 10.1016/j.ejmech.2018.04.010 | Unchecked | 3 |
| 29679900 | 10.1016/j.ejmech.2018.04.010 | 5-hydroxytryptamine receptor 1A | 1 |
| 29679900 | 10.1016/j.ejmech.2018.04.010 | 5-hydroxytryptamine receptor 6 | 1 |
| 29679900 | 10.1016/j.ejmech.2018.04.010 | 5-hydroxytryptamine receptor 7 | 1 |
Data from ChEMBL 36 via Core Engine