Compound Detail
CHEMBL5180815
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CCCCCc1nc(C2CCN(CCCCc3cn(C)c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL5180815 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFADPNORWLIFAL-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
634.3
MW (Da)
9.62
ALogP
6
HBA
0
HBD
59.0
PSA (Ų)
0.12
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 7.82 | 7.82 | 15.1 | 1 |
| Advanced glycosylation end product-specific receptor CHEMBL2176846 | IC50 | 5.22 | 5.22 | 6030.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 15.05 | nM | 7.82 | Inhibition of SERT (unknown origin) expressed in human HEK293 cells | 35430560 |
| Advanced glycosylation end product-specific receptor | IC50 | = | 6030.0 | nM | 5.22 | Inhibition of biotinylated human RAGE/amyloid beta interaction incubated for 120... | 35430560 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35430560 | 10.1016/j.ejmech.2022.114347 | SH-SY5Y | 2 |
| 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 |
| 35430560 | 10.1016/j.ejmech.2022.114347 | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine