Compound Detail
CHEMBL2387632
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CCCN(CCN1CCN(c2ccccc2)CC1)[C@@H]1CCc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2C1
Basic Information
| ChEMBL ID | CHEMBL2387632 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFQNUWPIIZWIKT-SSEXGKCCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
562.8
MW (Da)
4.89
ALogP
6
HBA
1
HBD
65.1
PSA (Ų)
0.36
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL3138 | Ki | 8.63 | 8.63 | 2.3 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 7.0 | 7.0 | 101.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 2.32 | nM | 8.63 | Displacement of [3H]spiperone from rat cloned dopamine D3 receptor expressed in ... | 23623679 |
| D(2) dopamine receptor | Ki | = | 101.0 | nM | 7.0 | Displacement of [3H]spiperone from rat cloned dopamine D2L receptor expressed in... | 23623679 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23623679 | 10.1016/j.bmc.2013.03.059 | D(3) dopamine receptor | 2 |
| 23623679 | 10.1016/j.bmc.2013.03.059 | D(2) dopamine receptor | 2 |
| 23623679 | 10.1016/j.bmc.2013.03.059 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine