Compound Detail
CHEMBL5181226
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CCCCCc1nc(C2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL5181226 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LFUPRBFRFFKQCQ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
620.2
MW (Da)
9.61
ALogP
5
HBA
1
HBD
69.9
PSA (Ų)
0.13
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 4.97 | nM | 8.3 | Inhibition of SERT (unknown origin) expressed in human HEK293 cells | 35430560 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35430560 | 10.1016/j.ejmech.2022.114347 | Advanced glycosylation end product-specific receptor | 1 |
| 35430560 | 10.1016/j.ejmech.2022.114347 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine