Compound Detail
CHEMBL317634
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Basic Information
| ChEMBL ID | CHEMBL317634 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTJQREUGJKIARY-SECBINFHSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
209.3
MW (Da)
1.90
ALogP
3
HBA
1
HBD
44.5
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serotonin 2 (5-HT2) receptor CHEMBL2093870 | Ki | 7.22 | 7.205 | 60.0 | 2 |
| 5-hydroxytryptamine receptor 2C CHEMBL324 | Ki | 7.05 | 7.05 | 90.0 | 1 |
| Serotonin 1 (5-HT1) receptor CHEMBL2095159 | Ki | 5.45 | 5.45 | 3550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serotonin 2 (5-HT2) receptor | Ki | = | 60.0 | nM | 7.22 | Binding affinity to rat cortical membranes at 5-hydroxytryptamine 2 (5-HT2) rece... | 3543362 |
| Serotonin 2 (5-HT2) receptor | Ki | = | 65.0 | nM | 7.19 | Binding affinity towards 5-hydroxytryptamine 2 receptor from frontal cortical re... | 1542100 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 90.0 | nM | 7.05 | Binding affinity towards 5-hydroxytryptamine 1C receptor from frontal cortical r... | 1542100 |
| Serotonin 1 (5-HT1) receptor | Ki | = | 3550.0 | nM | 5.45 | Evaluated for binding affinity towards rat cortical membranes at 5-hydroxytrypta... | 3543362 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7265116 | 10.1021/jm00135a012 | Cytochrome P450 2C19 | 12 |
| 7265116 | 10.1021/jm00135a012 | ADMET | 8 |
| 7086838 | 10.1021/jm00347a009 | Mus musculus | 3 |
| 1542100 | 10.1021/jm00082a014 | Serotonin 2 (5-HT2) receptor | 2 |
| 22037049 | 10.1016/j.bmc.2011.10.007 | Trace amine-associated receptor 1 | 2 |
| 7265116 | 10.1021/jm00135a012 | Cytochrome P450 3A5 | 1 |
| 3543362 | 10.1021/jm00384a001 | Serotonin 1 (5-HT1) receptor | 1 |
| 3543362 | 10.1021/jm00384a001 | Serotonin 2 (5-HT2) receptor | 1 |
| 1542100 | 10.1021/jm00082a014 | 5-hydroxytryptamine receptor 2C | 1 |
Data from ChEMBL 36 via Core Engine