Compound Detail
CHEMBL1774081
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Basic Information
| ChEMBL ID | CHEMBL1774081 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTIPDLJJVIOGHI-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
448.5
MW (Da)
4.24
ALogP
5
HBA
1
HBD
57.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 9.08 | 9.08 | 0.8 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 8.17 | 8.17 | 6.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 0.84 | nM | 9.08 | Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells | 21353774 |
| D(2) dopamine receptor | Ki | = | 1.6 | nM | 8.8 | Displacement of [3H]Spiperone from human dopamine D2L receptor expressed in CHO ... | 21353774 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 6.7 | nM | 8.17 | Binding affinity to human 5HT2A receptor | 21353774 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21353774 | 10.1016/j.bmcl.2011.01.059 | D(2) dopamine receptor | 2 |
| 21353774 | 10.1016/j.bmcl.2011.01.059 | Unchecked | 1 |
| 21353774 | 10.1016/j.bmcl.2011.01.059 | 5-hydroxytryptamine receptor 2A | 1 |
| 21353774 | 10.1016/j.bmcl.2011.01.059 | 5-hydroxytryptamine receptor 1A | 1 |
| 26299826 | 10.1016/j.bmc.2015.07.050 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine