Compound Detail
CHEMBL4294077
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Basic Information
| ChEMBL ID | CHEMBL4294077 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JLWIDAKJUHQHIW-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
417.5
MW (Da)
5.48
ALogP
2
HBA
1
HBD
22.3
PSA (Ų)
0.46
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.64
IC50 1 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 8.64 | 8.64 | 2.3 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.6 | 7.6 | 25.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 7.02 | 7.02 | 96.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 343.1 | mL.min-1.g-1 | Rattus norvegicus |
| T1/2 | 0.06667 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 7 | Ki | = | 2.3 | nM | 8.64 | Displacement of [3H]LSD from recombinant human 5-HT7 receptor expressed in CHO c... | 29291438 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 25.0 | nM | 7.6 | Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed i... | 29291438 |
| Sodium-dependent serotonin transporter | IC50 | = | 96.0 | nM | 7.02 | Inhibition of [3H]serotonin reuptake in rat brain synaptosomes SERT after 15 min... | 29291438 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29291438 | 10.1016/j.ejmech.2017.12.063 | Sodium-dependent serotonin transporter | 2 |
| 29291438 | 10.1016/j.ejmech.2017.12.063 | 5-hydroxytryptamine receptor 1A | 2 |
| 29291438 | 10.1016/j.ejmech.2017.12.063 | 5-hydroxytryptamine receptor 7 | 2 |
| 29291438 | 10.1016/j.ejmech.2017.12.063 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine