Compound Detail
CHEMBL59834
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Basic Information
| ChEMBL ID | CHEMBL59834 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AFOFVIBWSLOHFR-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
342.4
MW (Da)
2.57
ALogP
5
HBA
1
HBD
59.3
PSA (Ų)
0.91
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.3
EC50 2 meas. best 7.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serotonin 3 (5-HT3) receptor CHEMBL2094116 | Ki | 9.3 | 9.05 | 0.5 | 2 |
| 5-hydroxytryptamine receptor 4 CHEMBL4317 | EC50 | 7.9 | 7.9 | 12.6 | 1 |
| 5-hydroxytryptamine receptor 4 CHEMBL5017 | EC50 | 7.37 | 7.37 | 43.0 | 1 |
| 5-hydroxytryptamine receptor 4 CHEMBL5017 | Ki | 7.19 | 7.19 | 63.9 | 1 |
| 5-hydroxytryptamine receptor 4 CHEMBL4317 | Ki | 6.59 | 6.59 | 257.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serotonin 3 (5-HT3) receptor | Ki | = | 0.5 | nM | 9.3 | Inhibitory concentration against 5-hydroxytryptamine 3 receptor in rat entorhina... | 10425096 |
| Serotonin 3 (5-HT3) receptor | Ki | = | 1.585 | nM | 8.8 | Tested for its binding affinity by measuring its ability to displace [3H]granise... | - |
| 5-hydroxytryptamine receptor 4 | EC50 | = | 12.59 | nM | 7.9 | Tested for its agonist potency against the 5-hydroxytryptamine 4 receptor locate... | - |
| 5-hydroxytryptamine receptor 4 | EC50 | = | 43.0 | nM | 7.37 | 5-hydroxytryptamine 4 receptor agonist activity, concentration which gave 50% in... | 9046352 |
| 5-hydroxytryptamine receptor 4 | Ki | = | 63.9 | nM | 7.19 | Binding affinity against 5-hydroxytryptamine 4 receptor in guinea pig striatum u... | 10425096 |
| 5-hydroxytryptamine receptor 4 | Ki | = | 257.0 | nM | 6.59 | Binding affinity towards 5-hydroxytryptamine 4 receptor was determined in rat st... | 9046352 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9599243 | 10.1021/jm970857f | 5-hydroxytryptamine receptor 4 | 3 |
| 9046352 | 10.1021/jm960320m | 5-hydroxytryptamine receptor 4 | 3 |
| 10425096 | 10.1021/jm981098j | 5-hydroxytryptamine receptor 4 | 3 |
| - | 10.1016/S0960-894X(01)81243-9 | 5-hydroxytryptamine receptor 4 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 9599243 | 10.1021/jm970857f | Serotonin 3 (5-HT3) receptor | 1 |
| - | 10.1016/S0960-894X(01)81243-9 | Serotonin 3 (5-HT3) receptor | 1 |
| 10425096 | 10.1021/jm981098j | Serotonin 3 (5-HT3) receptor | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine