Compound Detail
CHEMBL4465414
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Basic Information
| ChEMBL ID | CHEMBL4465414 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNJMDCMRJOXGIQ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
332.4
MW (Da)
4.47
ALogP
3
HBA
3
HBD
61.2
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 8.15 | 8.15 | 7.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 6.76 | 6.76 | 175.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 6.54 | 6.54 | 292.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.12 | 6.12 | 757.0 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 5.79 | 5.79 | 1622.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 221.7 | mL.min-1.g-1 | Rattus norvegicus |
| T1/2 | 0.1 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 | Ki | = | 7.0 | nM | 8.15 | Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells after 1 hr ... | 31734022 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 175.0 | nM | 6.76 | Binding affinity to human 5-HT2AR expressed in HEK293 cells by competitive bindi... | 31734022 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 292.0 | nM | 6.54 | Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 ce... | 31734022 |
| D(2) dopamine receptor | Ki | = | 757.0 | nM | 6.12 | Displacement of [3H]-raclopride from human D2R expressed in HEK293 cells after 1... | 31734022 |
| 5-hydroxytryptamine receptor 7 | Ki | = | 1622.0 | nM | 5.79 | Displacement of [3H]-CT from human 5-HT7 receptor expressed in HEK293 cells afte... | 31734022 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31734022 | 10.1016/j.ejmech.2019.111857 | ADMET | 2 |
| 31734022 | 10.1016/j.ejmech.2019.111857 | 5-hydroxytryptamine receptor 6 | 1 |
| 31734022 | 10.1016/j.ejmech.2019.111857 | 5-hydroxytryptamine receptor 2A | 1 |
| 31734022 | 10.1016/j.ejmech.2019.111857 | 5-hydroxytryptamine receptor 1A | 1 |
| 31734022 | 10.1016/j.ejmech.2019.111857 | 5-hydroxytryptamine receptor 7 | 1 |
| 31734022 | 10.1016/j.ejmech.2019.111857 | D(2) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine