Compound Detail
CHEMBL301281
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Basic Information
| ChEMBL ID | CHEMBL301281 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYDBLCSLKNTEJL-CLRIEMFWSA-N |
4
Targets
6
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
289.3
MW (Da)
1.53
ALogP
5
HBA
1
HBD
64.6
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.9
Ki 2 meas. best 6.27
Kd 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serotonin 3 (5-HT3) receptor CHEMBL2094132 | Kd | 7.7 | 7.7 | 19.9 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 6.9 | 6.9 | 127.0 | 1 |
| Norepinephrine transporter CHEMBL304 | IC50 | 6.86 | 6.86 | 139.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 6.69 | 6.69 | 206.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 6.27 | 5.985 | 540.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serotonin 3 (5-HT3) receptor | Kd | = | 19.95 | nM | 7.7 | Potency at neuronal 5-hydroxytryptamine 3 receptor in the rabbit heart | 2342053 |
| Sodium-dependent serotonin transporter | IC50 | = | 127.0 | nM | 6.9 | Inhibition of [3H]paroxetine binding to serotonin transporter in rat frontal cor... | 8831768 |
| Norepinephrine transporter | IC50 | = | 139.0 | nM | 6.86 | Inhibition of [3H]nisoxetine binding to the norepinephrine transporter in rat mi... | 8831768 |
| Sodium-dependent dopamine transporter | IC50 | = | 206.0 | nM | 6.69 | Inhibition of [3H]WIN-35428 binding to the dopamine transporter in rat striata. | 8831768 |
| Sodium-dependent dopamine transporter | Ki | = | 540.0 | nM | 6.27 | Binding affinity towards dopamine transporter using [3H]- mazindol as radioligan... | 10406650 |
| Sodium-dependent dopamine transporter | Ki | = | 2000.0 | nM | 5.7 | Inhibition of high affinity uptake of [3H]dopamine into striatal nerve endings (... | 10406650 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10406650 | 10.1016/s0960-894x(99)00273-5 | Sodium-dependent dopamine transporter | 2 |
| 8831768 | 10.1021/jm960409s | Sodium-dependent serotonin transporter | 1 |
| 8831768 | 10.1021/jm960409s | Sodium-dependent dopamine transporter | 1 |
| 8831768 | 10.1021/jm960409s | Norepinephrine transporter | 1 |
| 8831768 | 10.1021/jm960409s | Monoamine transporters; serotonin & dopamine | 1 |
| 8831768 | 10.1021/jm960409s | Monoamine transporters; Norepinephrine & serotonin | 1 |
| 14695827 | 10.1021/jm030351z | Monoclonal antibody (mAb) 2E2 | 1 |
| 2342053 | 10.1021/jm00168a011 | Serotonin 3 (5-HT3) receptor | 1 |
Data from ChEMBL 36 via Core Engine