Compound Detail
CHEMBL4204595
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Basic Information
| ChEMBL ID | CHEMBL4204595 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WPSIPVCJWLGMEF-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
241.3
MW (Da)
3.06
ALogP
3
HBA
1
HBD
42.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 7.52 | 7.52 | 30.0 | 2 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 6.18 | 6.18 | 661.0 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 5.16 | 5.16 | 6918.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.69 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 7 | Ki | = | 30.0 | nM | 7.52 | Displacement of [3H]5-CT from human 5-HT7b receptor expressed in HEK293 cell mem... | 29767995 |
| 5-hydroxytryptamine receptor 7 | Ki | = | 30.0 | nM | 7.52 | Displacement of [3H]-5-CT from human recombinant 5-HT7B receptor expressed in HE... | 30904783 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 661.0 | nM | 6.18 | Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed ... | 30904783 |
| 5-hydroxytryptamine receptor 6 | Ki | = | 6918.0 | nM | 5.16 | Displacement of [3H] LSD from human recombinant 5-HT6 receptor expressed in HEK2... | 30904783 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29767995 | 10.1021/acs.jmedchem.7b01898 | ADMET | 2 |
| 29767995 | 10.1021/acs.jmedchem.7b01898 | 5-hydroxytryptamine receptor 7 | 1 |
| 30904783 | 10.1016/j.ejmech.2019.03.017 | 5-hydroxytryptamine receptor 1A | 1 |
| 30904783 | 10.1016/j.ejmech.2019.03.017 | 5-hydroxytryptamine receptor 2A | 1 |
| 30904783 | 10.1016/j.ejmech.2019.03.017 | 5-hydroxytryptamine receptor 6 | 1 |
| 30904783 | 10.1016/j.ejmech.2019.03.017 | 5-hydroxytryptamine receptor 7 | 1 |
| 30904783 | 10.1016/j.ejmech.2019.03.017 | D(2) dopamine receptor | 1 |
| 35939391 | 10.1021/acs.jmedchem.2c00633 | 5-hydroxytryptamine receptor 7 | 1 |
Data from ChEMBL 36 via Core Engine