Compound Detail
CHEMBL4250274
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O=S(=O)(c1ccnc2ccccc12)N1CCCCC[C@H]1CCN1CCN(c2nsc3ccccc23)CC1
Basic Information
| ChEMBL ID | CHEMBL4250274 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AOWBRNQOUCDADD-QFIPXVFZSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
535.7
MW (Da)
4.99
ALogP
7
HBA
0
HBD
69.6
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 7.58 | 7.58 | 26.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.3 | 7.3 | 50.0 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 6.21 | 6.21 | 623.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 3.0 | nM | 8.52 | Displacement of [3H]-raclopride from human D2LR expressed in HEK293 cell membran... | 29407591 |
| 5-hydroxytryptamine receptor 7 | Ki | = | 19.0 | nM | 7.72 | Displacement of [3H]-5-CT from human 5-HT7R expressed in HEK293 cell membranes a... | 29407591 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 26.0 | nM | 7.58 | Displacement of [3H]-ketanserin from human 5-HT2AR expressed in CHO-K1 cell memb... | 29407591 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 50.0 | nM | 7.3 | Displacement of [3H]-8-OH-DPAT from human 5-HT1AR expressed in HEK293 cell membr... | 29407591 |
| 5-hydroxytryptamine receptor 6 | Ki | = | 623.0 | nM | 6.21 | Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cell membranes af... | 29407591 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29407591 | 10.1016/j.ejmech.2018.01.002 | Unchecked | 1 |
| 29407591 | 10.1016/j.ejmech.2018.01.002 | D(2) dopamine receptor | 1 |
| 29407591 | 10.1016/j.ejmech.2018.01.002 | 5-hydroxytryptamine receptor 7 | 1 |
| 29407591 | 10.1016/j.ejmech.2018.01.002 | 5-hydroxytryptamine receptor 6 | 1 |
| 29407591 | 10.1016/j.ejmech.2018.01.002 | 5-hydroxytryptamine receptor 2A | 1 |
| 29407591 | 10.1016/j.ejmech.2018.01.002 | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine