Compound Detail
CHEMBL291064
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Basic Information
| ChEMBL ID | CHEMBL291064 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ILEIGUXOYKZHRK-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
191.2
MW (Da)
0.62
ALogP
1
HBA
4
HBD
100.3
PSA (Ų)
0.39
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.77
Ki 1 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serotonin 3 (5-HT3) receptor CHEMBL2094132 | Ki | 6.05 | 6.05 | 890.0 | 1 |
| Trace amine-associated receptor 1 CHEMBL4908 | EC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serotonin 3 (5-HT3) receptor | Ki | = | 890.0 | nM | 6.05 | Binding affinity to 5-HT3 serotonin receptor in NG 108-15 neuroblastoma glioma c... | 11412989 |
| Trace amine-associated receptor 1 | EC50 | = | 1700.0 | nM | 5.77 | Agonist activity at mouse TAAR1 expressed in HEK293 cells assessed as cAMP accum... | 27823885 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27823885 | 10.1016/j.ejmech.2016.10.058 | Trace amine-associated receptor 1 | 4 |
| 8831767 | 10.1021/jm9603936 | Serotonin 3 (5-HT3) receptor | 1 |
| 11412989 | 10.1016/s0960-894x(01)00291-8 | Serotonin 3 (5-HT3) receptor | 1 |
| 27823885 | 10.1016/j.ejmech.2016.10.058 | Trace amine-associated receptor 5 | 1 |
| 27823885 | 10.1016/j.ejmech.2016.10.058 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine