Compound Detail
CHEMBL16451
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Basic Information
| ChEMBL ID | CHEMBL16451 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBAHFEPKESUPDE-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
165.2
MW (Da)
1.58
ALogP
2
HBA
1
HBD
35.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.46
Kd 3 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serotonin (5-HT) receptor CHEMBL2094123 | Kd | 5.54 | 5.54 | 2884.0 | 2 |
| 5-hydroxytryptamine receptor 2B CHEMBL323 | Kd | 5.54 | 5.54 | 2884.0 | 1 |
| Serotonin 1 (5-HT1) receptor CHEMBL2095159 | Ki | 5.46 | 5.46 | 3500.0 | 2 |
| Serotonin 2 (5-HT2) receptor CHEMBL2093870 | Ki | 5.09 | 5.09 | 8130.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serotonin (5-HT) receptor | Kd | = | 2884.03 | nM | 5.54 | Binding affinity at rat 5-hydroxytryptamine receptor. | 7143352 |
| Serotonin (5-HT) receptor | Kd | = | 2884.03 | nM | 5.54 | Affinity against 5-hydroxytryptamine receptors in rat fundus model | 7365744 |
| 5-hydroxytryptamine receptor 2B | Kd | = | 2884.03 | nM | 5.54 | Affinity against 5-hydroxytryptamine 2B receptor in the isolated rat stomach fun... | 7310818 |
| Serotonin 1 (5-HT1) receptor | Ki | = | 3500.0 | nM | 5.46 | Evaluated for binding affinity towards rat cortical membranes at 5-hydroxytrypta... | 3543362 |
| Serotonin 1 (5-HT1) receptor | Ki | = | 3500.0 | nM | 5.46 | Binding affinity for 5-hydroxytryptamine 1 receptor of rat prefrontal cortex | 3950904 |
| Serotonin 2 (5-HT2) receptor | Ki | = | 8130.0 | nM | 5.09 | Binding affinity to rat cortical membranes at 5-hydroxytryptamine 2 (5-HT2) rece... | 3543362 |
| Serotonin 2 (5-HT2) receptor | Ki | = | 8130.0 | nM | 5.09 | Displacement of [3H]ketanserin from rat prefrontal cortex 5-hydroxytryptamine 2 ... | 3950904 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7143352 | 10.1021/jm00352a013 | Rattus norvegicus | 6 |
| 7143352 | 10.1021/jm00352a013 | Serotonin (5-HT) receptor | 1 |
| 3543362 | 10.1021/jm00384a001 | Serotonin 1 (5-HT1) receptor | 1 |
| 3543362 | 10.1021/jm00384a001 | Serotonin 2 (5-HT2) receptor | 1 |
| 7365744 | 10.1021/jm00177a017 | Serotonin (5-HT) receptor | 1 |
| 10956215 | 10.1021/jm9906062 | 5-hydroxytryptamine receptor 2A | 1 |
| 10956215 | 10.1021/jm9906062 | 5-hydroxytryptamine receptor 2C | 1 |
| 3950904 | 10.1021/jm00152a005 | Serotonin 1 (5-HT1) receptor | 1 |
| 3950904 | 10.1021/jm00152a005 | Serotonin 2 (5-HT2) receptor | 1 |
| 7310818 | 10.1021/jm00144a009 | 5-hydroxytryptamine receptor 2B | 1 |
| 7310818 | 10.1021/jm00144a009 | Unchecked | 1 |
| 28244748 | 10.1021/acs.jmedchem.7b00085 | 5-hydroxytryptamine receptor 2A | 1 |
Data from ChEMBL 36 via Core Engine