Compound Detail
CHEMBL187429
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O=S(=O)(Nc1ccc(CN2CCN3CC2CCC3C(c2ccccc2)c2ccccc2)cc1)c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL187429 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHYITYNLKZMDPS-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
572.2
MW (Da)
6.62
ALogP
4
HBA
1
HBD
52.6
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 6.43 | 6.43 | 371.0 | 1 |
| Norepinephrine transporter CHEMBL304 | IC50 | 5.46 | 5.46 | 3480.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 5.38 | 5.38 | 4130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 371.0 | nM | 6.43 | Inhibition of [3H]WIN-35428 binding to dopamine transporter of rat striatum | 15456254 |
| Norepinephrine transporter | IC50 | = | 3480.0 | nM | 5.46 | Inhibition of [3H]nisoxetine binding to norepinephrine transporter of rat cerebr... | 15456254 |
| Sodium-dependent serotonin transporter | IC50 | = | 4130.0 | nM | 5.38 | Inhibition of [3H]citalopram binding to serotonin transporter of rat cerebral co... | 15456254 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15456254 | 10.1021/jm049796t | Sodium-dependent dopamine transporter | 1 |
| 15456254 | 10.1021/jm049796t | Sodium-dependent serotonin transporter | 1 |
| 15456254 | 10.1021/jm049796t | Norepinephrine transporter | 1 |
| 15456254 | 10.1021/jm049796t | Monoamine transporters; serotonin & dopamine | 1 |
| 15456254 | 10.1021/jm049796t | Monoamine transporters; Norepininephrine & dopamine | 1 |
Data from ChEMBL 36 via Core Engine