Compound Detail
CHEMBL542644
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Basic Information
| ChEMBL ID | CHEMBL542644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMRXKCIELMKQPF-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1191534 |
| Active Moiety | CHEMBL1191534 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
308.4
MW (Da)
4.56
ALogP
3
HBA
0
HBD
16.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serotonin 2 (5-HT2) receptor CHEMBL2093870 | IC50 | 7.5 | 7.5 | 31.6 | 1 |
| Serotonin 1 (5-HT1) receptor CHEMBL2095159 | IC50 | 5.7 | 5.7 | 1995.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serotonin 2 (5-HT2) receptor | IC50 | = | 31.62 | nM | 7.5 | Tested for 5-hydroxytryptamine 2 receptor binding ability by displacement of [3H... | 3681895 |
| Serotonin 1 (5-HT1) receptor | IC50 | = | 1995.26 | nM | 5.7 | Tested for 5-hydroxytryptamine 1 receptor binding ability by displacement of [3H... | 3681895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3681895 | 10.1021/jm00395a013 | Serotonin 1 (5-HT1) receptor | 1 |
| 3681895 | 10.1021/jm00395a013 | Serotonin 2 (5-HT2) receptor | 1 |
| 3681895 | 10.1021/jm00395a013 | Mus musculus | 1 |
| 3681895 | 10.1021/jm00395a013 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine