Compound Detail
CHEMBL3233414
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CN1CCN2c3c(cccc31)[C@@H]1CN(CC3CC(c4ccc(F)cc4)=NO3)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3233414 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBQSDWFDAXRGLF-KAOUJKNGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
406.5
MW (Da)
3.45
ALogP
5
HBA
0
HBD
31.3
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 7.3 | 7.3 | 50.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 5.48 | 5.48 | 3280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | Ki | = | 50.0 | nM | 7.3 | Displacement of [125]DOI from human recombinant full length 5HT2A receptor expre... | 24559051 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 3280.0 | nM | 5.48 | Displacement of [125]DOI from human recombinant full length 5HT2C receptor expre... | 24559051 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24559051 | 10.1021/jm401958n | 5-hydroxytryptamine receptor 2A | 1 |
| 24559051 | 10.1021/jm401958n | 5-hydroxytryptamine receptor 2C | 1 |
| 24559051 | 10.1021/jm401958n | D(2) dopamine receptor | 1 |
| 24559051 | 10.1021/jm401958n | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine