Compound Detail
CHEMBL4515075
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Basic Information
| ChEMBL ID | CHEMBL4515075 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JEBSDCMUPMBUER-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
364.9
MW (Da)
2.71
ALogP
7
HBA
1
HBD
71.2
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 6.39 | 6.39 | 407.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.28 | 6.28 | 520.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 5.47 | 5.47 | 3384.0 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 5.34 | 5.34 | 4570.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 | Ki | = | 19.0 | nM | 7.72 | Displacement of [3H]-LSD from human 5-HT6R expressed in human HEK293 cells incub... | 31229876 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 407.0 | nM | 6.39 | Displacement of [3H]-Ketanserin from human 5-HT2A expressed in CHO-K1 cells incu... | 31229876 |
| D(2) dopamine receptor | Ki | = | 520.0 | nM | 6.28 | Displacement of [3H]-raclopride from human D2L receptor expressed in human HEK29... | 31229876 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 3384.0 | nM | 5.47 | Displacement of [3H]-8-OH-DPAT from human 5-HT1A expressed in human HEK293 cells... | 31229876 |
| 5-hydroxytryptamine receptor 7 | Ki | = | 4570.0 | nM | 5.34 | Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells asse... | 31229876 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31229876 | 10.1016/j.ejmech.2019.06.022 | ADMET | 4 |
| 31229876 | 10.1016/j.ejmech.2019.06.022 | 5-hydroxytryptamine receptor 6 | 3 |
| 31229876 | 10.1016/j.ejmech.2019.06.022 | SH-SY5Y | 2 |
| 31229876 | 10.1016/j.ejmech.2019.06.022 | D(2) dopamine receptor | 1 |
| 31229876 | 10.1016/j.ejmech.2019.06.022 | 5-hydroxytryptamine receptor 1A | 1 |
| 31229876 | 10.1016/j.ejmech.2019.06.022 | 5-hydroxytryptamine receptor 2A | 1 |
| 31229876 | 10.1016/j.ejmech.2019.06.022 | 5-hydroxytryptamine receptor 7 | 1 |
| 31229876 | 10.1016/j.ejmech.2019.06.022 | Rattus norvegicus | 1 |
| 31229876 | 10.1016/j.ejmech.2019.06.022 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine