Compound Detail
CHEMBL5203206
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CCCCc1sc(C2CCN(CCCCc3cn(C)c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL5203206 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SYSZRZAQHLUSDF-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
10
PK Parameters
10
Publications
0
Known Names
Molecular Properties
637.3
MW (Da)
10.16
ALogP
6
HBA
0
HBD
54.1
PSA (Ų)
0.13
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 7.51 | 7.51 | 31.1 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.14 | 5.14 | 7200.0 | 1 |
| Advanced glycosylation end product-specific receptor CHEMBL2176846 | IC50 | 5.08 | 5.08 | 8260.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 24684.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 23653.0 | ng.hr.mL-1 | Mus musculus |
| CL | 17.6 | mL.min-1.g-1 | Mus musculus |
| CL | 7.09 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 7743.73 | nM | Mus musculus |
| Cmax | 81203.22 | nM | Mus musculus |
| F | 17.1 | % | Mus musculus |
| T1/2 | 1.312 | hr | Mus musculus |
| T1/2 | 5.55 | hr | Mus musculus |
| T1/2 | 3.46 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 31.09 | nM | 7.51 | Inhibition of SERT (unknown origin) expressed in human HEK293 cells | 35430560 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 7200.0 | nM | 5.14 | Inhibition of hERG transfected in CHO cells by manual patch-clamp assay | 35430560 |
| Advanced glycosylation end product-specific receptor | IC50 | = | 8260.0 | nM | 5.08 | 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 | ADMET | 19 |
| 35430560 | 10.1016/j.ejmech.2022.114347 | SH-SY5Y | 3 |
| 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 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 35430560 | 10.1016/j.ejmech.2022.114347 | Cytochrome P450 1A2 | 1 |
| 35430560 | 10.1016/j.ejmech.2022.114347 | Cytochrome P450 2C9 | 1 |
| 35430560 | 10.1016/j.ejmech.2022.114347 | Cytochrome P450 2C19 | 1 |
| 35430560 | 10.1016/j.ejmech.2022.114347 | Cytochrome P450 3A4 | 1 |
| 35430560 | 10.1016/j.ejmech.2022.114347 | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine