Compound Detail
CHEMBL2334881
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Basic Information
| ChEMBL ID | CHEMBL2334881 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTOFAUDOQPKYRI-INIZCTEOSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
339.4
MW (Da)
2.83
ALogP
5
HBA
1
HBD
51.2
PSA (Ų)
0.87
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.12
IC50 1 meas. best 7.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(1A) dopamine receptor CHEMBL2056 | Ki | 8.12 | 8.12 | 7.5 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | IC50 | 7.83 | 7.83 | 14.7 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 6.68 | 6.68 | 208.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 6.44 | 6.44 | 363.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(1A) dopamine receptor | Ki | = | 7.51 | nM | 8.12 | Reception Binding Assay: Different concentrations (10^−5 M-10^−11 M) of the comp... | - |
| D(1A) dopamine receptor | IC50 | = | 14.65 | nM | 7.83 | Reception Binding Assay: Different concentrations (10^−5 M-10^−11 M) of the comp... | - |
| 5-hydroxytryptamine receptor 1A | Ki | = | 208.0 | nM | 6.68 | Displacement of [3H]8-OH-DPAT from 5-HT1A receptor (unknown origin) expressed in... | 23332346 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 363.0 | nM | 6.44 | Displacement of [3H]Ketanserin from 5-HT2A receptor (unknown origin) expressed i... | 23332346 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23332346 | 10.1016/j.bmc.2012.12.016 | 5-hydroxytryptamine receptor 1A | 2 |
| 23332346 | 10.1016/j.bmc.2012.12.016 | 5-hydroxytryptamine receptor 2A | 2 |
| 23332346 | 10.1016/j.bmc.2012.12.016 | D(2) dopamine receptor | 2 |
| 23332346 | 10.1016/j.bmc.2012.12.016 | D(1A) dopamine receptor | 2 |
Data from ChEMBL 36 via Core Engine