Compound Detail
CHEMBL520821
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Basic Information
| ChEMBL ID | CHEMBL520821 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWWHHIDFSNZETQ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1187785 |
| Active Moiety | CHEMBL1187785 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
409.5
MW (Da)
5.85
ALogP
3
HBA
2
HBD
43.7
PSA (Ų)
0.41
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(1A) dopamine receptor CHEMBL2056 | Ki | 8.31 | 8.31 | 4.9 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.54 | 7.54 | 29.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 7.37 | 7.37 | 43.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(1A) dopamine receptor | Ki | = | 4.88 | nM | 8.31 | Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293... | 18835172 |
| D(2) dopamine receptor | Ki | = | 29.0 | nM | 7.54 | Displacement of [3H]spiperone from human dopamine D2 receptor expressed in HEK29... | 18835172 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 43.0 | nM | 7.37 | Displacement of [3H]ketanserin from 5HT2A receptor expressed in cells | 18835172 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18835172 | 10.1016/j.bmc.2008.09.049 | D(1A) dopamine receptor | 1 |
| 18835172 | 10.1016/j.bmc.2008.09.049 | D(2) dopamine receptor | 1 |
| 18835172 | 10.1016/j.bmc.2008.09.049 | 5-hydroxytryptamine receptor 1A | 1 |
| 18835172 | 10.1016/j.bmc.2008.09.049 | 5-hydroxytryptamine receptor 2A | 1 |
Data from ChEMBL 36 via Core Engine