Compound Detail
CHEMBL3233147
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O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3Cc1ccccc1)c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL3233147 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RLXPBWGKEXGWMJ-SVBPBHIXSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
469.6
MW (Da)
5.49
ALogP
4
HBA
0
HBD
26.8
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 8.33 | 8.33 | 4.7 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 7.07 | 7.07 | 86.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 6.42 | 6.42 | 385.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | Ki | = | 4.7 | nM | 8.33 | Displacement of [125]DOI from human recombinant full length 5HT2A receptor expre... | 24559051 |
| D(2) dopamine receptor | Ki | = | 86.0 | nM | 7.07 | Displacement of [3H]-N-methylspiperone from rat recombinant dopamine D2 short re... | 24559051 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 385.0 | nM | 6.42 | 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 | Serotonin 2 receptors; 5-HT2a & 5-HT2c | 1 |
| 24559051 | 10.1021/jm401958n | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine