Compound Detail
CHEMBL2377588
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COc1ccc2[nH]cc(C3=CCN(CCN4C(=O)CC(c5c[nH]c6ccccc56)C4=O)CC3)c2c1
Basic Information
| ChEMBL ID | CHEMBL2377588 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDLSLMVDULSCJQ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
4.29
ALogP
4
HBA
2
HBD
81.4
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 6.11 | 6.11 | 783.5 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 5.76 | 5.76 | 1740.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 783.5 | nM | 6.11 | Displacement of [3H]-citalopram from SERT in rat cerebral cortex after 1 hr by l... | 23524160 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 1740.4 | nM | 5.76 | Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes ... | 23524160 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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