Compound Detail
CHEMBL400236
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Basic Information
| ChEMBL ID | CHEMBL400236 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDCFZCPGTKKFMD-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
448.6
MW (Da)
4.42
ALogP
5
HBA
1
HBD
48.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 9.12 | 9.12 | 0.8 | 1 |
| Alpha-1A adrenergic receptor CHEMBL319 | Ki | 8.44 | 8.44 | 3.6 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.17 | 7.17 | 67.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 6.56 | 6.56 | 278.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | Ki | = | 0.75 | nM | 9.12 | Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 ... | 18160289 |
| Alpha-1A adrenergic receptor | Ki | = | 3.61 | nM | 8.44 | Displacement of [3H]prazosin from rat adrenergic alpha1A receptor expressed in f... | 18160289 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 12.0 | nM | 7.92 | Displacement of [3H]8OHDPAT from human 5HT1A receptor | 18160289 |
| D(2) dopamine receptor | Ki | = | 67.0 | nM | 7.17 | Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells | 18160289 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 278.0 | nM | 6.56 | Displacement of [3H]dofetilide from human ERG channel expressed in HEK293 cells | 18160289 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18160289 | 10.1016/j.bmcl.2007.11.106 | 5-hydroxytryptamine receptor 1A | 2 |
| 18160289 | 10.1016/j.bmcl.2007.11.106 | D(2) dopamine receptor | 1 |
| 18160289 | 10.1016/j.bmcl.2007.11.106 | 5-hydroxytryptamine receptor 2A | 1 |
| 18160289 | 10.1016/j.bmcl.2007.11.106 | Alpha-1A adrenergic receptor | 1 |
| 18160289 | 10.1016/j.bmcl.2007.11.106 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine