Compound Detail
CHEMBL137621
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Basic Information
| ChEMBL ID | CHEMBL137621 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LMTXWHZJQVZDNU-UHFFFAOYSA-N |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
343.4
MW (Da)
3.20
ALogP
5
HBA
0
HBD
36.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.7
EC50 1 meas. best 8.38
IC50 1 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serotonin 3 (5-HT3) receptor CHEMBL2094116 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Serotonin 3 (5-HT3) receptor CHEMBL2094116 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| 5-hydroxytryptamine receptor 3A CHEMBL2411 | Ki | 8.66 | 8.66 | 2.2 | 1 |
| Serotonin 3 (5-HT3) receptor CHEMBL2094132 | EC50 | 8.38 | 8.38 | 4.2 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 6.1 | 6.1 | 794.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serotonin 3 (5-HT3) receptor | Ki | = | 1.995 | nM | 8.7 | The compound was tested for the binding affinity against 5-hydroxytryptamine 3 r... | 10543880 |
| Serotonin 3 (5-HT3) receptor | IC50 | = | 2.2 | nM | 8.66 | Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor from rat cortica... | 10543880 |
| 5-hydroxytryptamine receptor 3A | Ki | = | 2.2 | nM | 8.66 | Displacement of [3H]LY278584 from 5HT3 receptor in rat cortical homogenate | 19831400 |
| Serotonin 3 (5-HT3) receptor | EC50 | = | 4.2 | nM | 8.38 | Effective concentration against 5-Hydroxytryptamine 3 receptor by measuring [14C... | 10543880 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 794.33 | nM | 6.1 | The compound was tested for the binding affinity against 5-hydroxytryptamine 2A ... | 10543880 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19831400 | 10.1021/jm901126m | 5-hydroxytryptamine receptor 3A | 4 |
| 10543880 | 10.1021/jm990151g | Serotonin 3 (5-HT3) receptor | 3 |
| 10543880 | 10.1021/jm990151g | NG108-15 | 1 |
| 10543880 | 10.1021/jm990151g | 5-hydroxytryptamine receptor 1A | 1 |
| 10543880 | 10.1021/jm990151g | 5-hydroxytryptamine receptor 1B | 1 |
| 10543880 | 10.1021/jm990151g | 5-hydroxytryptamine receptor 2A | 1 |
| 10543880 | 10.1021/jm990151g | 5-hydroxytryptamine receptor 2C | 1 |
| 10543880 | 10.1021/jm990151g | 5-hydroxytryptamine receptor 4 | 1 |
| 10543880 | 10.1021/jm990151g | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine