Compound Detail
CHEMBL5085390
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C[C@H]1C[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CN1CCCc1noc2cc(F)ccc12
Basic Information
| ChEMBL ID | CHEMBL5085390 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMQUTFMPAXQIBI-KKSFZXQISA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
502.0
MW (Da)
5.15
ALogP
5
HBA
1
HBD
75.4
PSA (Ų)
0.38
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 7.89 | 7.89 | 12.9 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.81 | 6.81 | 154.9 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 6.81 | 6.81 | 154.9 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 6.8 | 6.8 | 158.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | Ki | = | 12.88 | nM | 7.89 | Displacement of [3H]-ketanserin from human human 5-HT2A receptor transfected in ... | 34436892 |
| 5-hydroxytryptamine receptor 6 | Ki | = | 154.88 | nM | 6.81 | Displacement of [3H]-LSD from human 5-HT6 receptor transfected in CHO-K1 cells m... | 34436892 |
| D(2) dopamine receptor | Ki | = | 154.88 | nM | 6.81 | Displacement of [3H]-methylspiperone from human D2 receptor transfected in CHO-K... | 34436892 |
| 5-hydroxytryptamine receptor 7 | Ki | = | 158.49 | nM | 6.8 | Displacement of [3H]-LSD from human 5-HT7 receptor transfected in CHO-K1 cells m... | 34436892 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34436892 | 10.1021/acs.jmedchem.1c00497 | 5-hydroxytryptamine receptor 2A | 1 |
| 34436892 | 10.1021/acs.jmedchem.1c00497 | 5-hydroxytryptamine receptor 6 | 1 |
| 34436892 | 10.1021/acs.jmedchem.1c00497 | 5-hydroxytryptamine receptor 7 | 1 |
| 34436892 | 10.1021/acs.jmedchem.1c00497 | D(2) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine