Compound Detail
CHEMBL5200023
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Basic Information
| ChEMBL ID | CHEMBL5200023 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPALBYLTRZDOII-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
501.5
MW (Da)
3.46
ALogP
6
HBA
0
HBD
47.9
PSA (Ų)
0.54
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.0
Ki 2 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 6.89 | 6.89 | 130.0 | 1 |
| 5-hydroxytryptamine receptor 3A CHEMBL3666 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 5.75 | 5.75 | 1800.0 | 1 |
| CHO-K1 CHEMBL614031 | IC50 | 4.35 | 4.35 | 45000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 130.0 | nM | 6.89 | Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell... | 35176563 |
| 5-hydroxytryptamine receptor 3A | IC50 | = | 1000.0 | nM | 6.0 | Antagonist activity at 5-HT3 receptor in guinea-pig ileum assessed as inhibition... | 35176563 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 1800.0 | nM | 5.75 | Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 c... | 35176563 |
| CHO-K1 | IC50 | = | 45000.0 | nM | 4.35 | Cytotoxicity against CHO-K1 cells measured after 24 hrs by MTT assay | 35176563 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35176563 | 10.1016/j.ejmech.2022.114193 | D(2) dopamine receptor | 1 |
| 35176563 | 10.1016/j.ejmech.2022.114193 | 5-hydroxytryptamine receptor 2A | 1 |
| 35176563 | 10.1016/j.ejmech.2022.114193 | 5-hydroxytryptamine receptor 3A | 1 |
| 35176563 | 10.1016/j.ejmech.2022.114193 | CHO-K1 | 1 |
| 35176563 | 10.1016/j.ejmech.2022.114193 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine