Compound Detail
CHEMBL95169
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O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4nn[nH]n4)cc23)CC1
Basic Information
| ChEMBL ID | CHEMBL95169 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSVJLBOEXBDQNC-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
474.5
MW (Da)
3.15
ALogP
6
HBA
2
HBD
95.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 7.2 | 7.2 | 63.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 6.85 | 6.85 | 140.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 6.68 | 6.68 | 210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 | Ki | = | 63.0 | nM | 7.2 | Ability to displace [3H]prazosin (0.25 nM) from whole brain of rat alpha-1 adren... | 12519065 |
| D(2) dopamine receptor | Ki | = | 140.0 | nM | 6.85 | Displacement of [3H]spiperone (0.5 nM) from rat corpus striatum dopamine D2 rece... | 12519065 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 210.0 | nM | 6.68 | Displacement of [3H]ketanserin (0.5 nM) from rat cerebral cortex 5-hydroxytrypta... | 12519065 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12519065 | 10.1021/jm020938y | Adrenergic receptor alpha-1 | 1 |
| 12519065 | 10.1021/jm020938y | D(2) dopamine receptor | 1 |
| 12519065 | 10.1021/jm020938y | 5-hydroxytryptamine receptor 1A | 1 |
| 12519065 | 10.1021/jm020938y | 5-hydroxytryptamine receptor 1B | 1 |
| 12519065 | 10.1021/jm020938y | 5-hydroxytryptamine receptor 2A | 1 |
| 12519065 | 10.1021/jm020938y | 5-hydroxytryptamine receptor 2C | 1 |
Data from ChEMBL 36 via Core Engine