Compound Detail
CHEMBL14076
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Basic Information
| ChEMBL ID | CHEMBL14076 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HHPRAHDTAYRIFT-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
427.4
MW (Da)
5.68
ALogP
3
HBA
1
HBD
54.5
PSA (Ų)
0.59
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.3
IC50 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 7.8 | 7.8 | 15.8 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 6.3 | 6.3 | 501.2 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C | Ki | = | 5.012 | nM | 8.3 | Binding affinity towards human cloned 5-hydroxytryptamine receptor 2C in HEK293 ... | 10737744 |
| 5-hydroxytryptamine receptor 2B | Ki | = | 15.85 | nM | 7.8 | Binding affinities towards human cloned 5-hydroxytryptamine 2B receptor in HEK29... | 10737744 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 501.19 | nM | 6.3 | Binding affinity towards human cloned 5-hydroxytryptamine receptor 2A in HEK293 ... | 10737744 |
| Cytochrome P450 1A2 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of heterologously expressed human cytochrome P450 1A2 | 10737744 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10737744 | 10.1021/jm990388c | 5-hydroxytryptamine receptor 2A | 1 |
| 10737744 | 10.1021/jm990388c | 5-hydroxytryptamine receptor 2B | 1 |
| 10737744 | 10.1021/jm990388c | 5-hydroxytryptamine receptor 2C | 1 |
| 10737744 | 10.1021/jm990388c | Serotonin 2 receptors; 5-HT2a & 5-HT2c | 1 |
| 10737744 | 10.1021/jm990388c | Serotonin receptor (2b and 2c) | 1 |
| 10737744 | 10.1021/jm990388c | Cytochrome P450 1A2 | 1 |
| 10737744 | 10.1021/jm990388c | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine