Compound Detail
CHEMBL2377443
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COc1ccc2[nH]cc(C3CCN(CCCN4C(=O)CC(c5c[nH]c6ccccc56)C4=O)CC3)c2c1
Basic Information
| ChEMBL ID | CHEMBL2377443 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZYUVIRYBRCERLS-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
484.6
MW (Da)
4.77
ALogP
4
HBA
2
HBD
81.4
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 7.49 | 7.49 | 32.6 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 6.66 | 6.66 | 221.0 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 6.58 | 6.58 | 264.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.46 | 6.46 | 343.0 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 6.23 | 6.23 | 589.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 4.93 | 4.93 | 11620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 32.6 | nM | 7.49 | Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes ... | 23524160 |
| Sodium-dependent serotonin transporter | Ki | = | 221.0 | nM | 6.66 | Displacement of [3H]-citalopram from SERT in rat cerebral cortex after 1 hr by l... | 23524160 |
| 5-hydroxytryptamine receptor 6 | Ki | = | 264.0 | nM | 6.58 | Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cells afte... | 23524160 |
| D(2) dopamine receptor | Ki | = | 343.0 | nM | 6.46 | Displacement of [3H]-raclopride from human dopamine D2L receptor expressed in HE... | 23524160 |
| 5-hydroxytryptamine receptor 7 | Ki | = | 589.0 | nM | 6.23 | Displacement of [3H]-5CT from human 5HT7 receptor expressed in HEK293 cells afte... | 23524160 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 11620.0 | nM | 4.93 | Displacement of [3H]-ketanserin from 5HT2A in rat cerebral cortex 20 mins by liq... | 23524160 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23524160 | 10.1016/j.ejmech.2013.02.033 | 5-hydroxytryptamine receptor 7 | 1 |
| 23524160 | 10.1016/j.ejmech.2013.02.033 | 5-hydroxytryptamine receptor 6 | 1 |
| 23524160 | 10.1016/j.ejmech.2013.02.033 | D(2) dopamine receptor | 1 |
| 23524160 | 10.1016/j.ejmech.2013.02.033 | 5-hydroxytryptamine receptor 2A | 1 |
| 23524160 | 10.1016/j.ejmech.2013.02.033 | Sodium-dependent serotonin transporter | 1 |
| 23524160 | 10.1016/j.ejmech.2013.02.033 | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine