Compound Detail
CHEMBL4780335
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Basic Information
| ChEMBL ID | CHEMBL4780335 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KHPOIBBWMVNTMI-WFXMLNOXSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
415.0
MW (Da)
5.27
ALogP
3
HBA
1
HBD
45.5
PSA (Ų)
0.72
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 7.29 | 7.29 | 51.3 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 7.11 | 7.11 | 77.3 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 7.09 | 7.09 | 82.1 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.03 | 7.03 | 93.9 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.01 | 7.01 | 96.9 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 6.99 | 6.99 | 101.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 | Ki | = | 51.3 | nM | 7.29 | Displacement of [3H]-prazosin from adrenergic alpha1 in rat cerebral cortex | 33189775 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 77.3 | nM | 7.11 | Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed ... | 33189775 |
| Histamine H1 receptor | Ki | = | 82.1 | nM | 7.09 | Displacement of [3H]-pyrilamine from human H1 histamine receptor expressed in hu... | 33189775 |
| D(2) dopamine receptor | Ki | = | 93.9 | nM | 7.03 | Displacement of [3H]-spiperone from recombinant human D2L receptor expressed in ... | 33189775 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 96.9 | nM | 7.01 | Displacement of [3H]OH-DPAT from recombinant human 5-HT1A receptor expressed in ... | 33189775 |
| D(3) dopamine receptor | Ki | = | 101.4 | nM | 6.99 | Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expresse... | 33189775 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33189775 | 10.1016/j.bmcl.2020.127681 | 5-hydroxytryptamine receptor 2A | 1 |
| 33189775 | 10.1016/j.bmcl.2020.127681 | 5-hydroxytryptamine receptor 1A | 1 |
| 33189775 | 10.1016/j.bmcl.2020.127681 | D(3) dopamine receptor | 1 |
| 33189775 | 10.1016/j.bmcl.2020.127681 | Histamine H1 receptor | 1 |
| 33189775 | 10.1016/j.bmcl.2020.127681 | D(2) dopamine receptor | 1 |
| 33189775 | 10.1016/j.bmcl.2020.127681 | Adrenergic receptor alpha-1 | 1 |
Data from ChEMBL 36 via Core Engine