Compound Detail
CHEMBL539544
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Basic Information
| ChEMBL ID | CHEMBL539544 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JUBWCORHVMSKOI-UHFFFAOYSA-N |
| Parent Compound | CHEMBL320572 |
| Active Moiety | CHEMBL320572 |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
384.5
MW (Da)
4.65
ALogP
5
HBA
0
HBD
46.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.33
Kd 1 meas. best 9.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 9.13 | 9.13 | 0.7 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 8.33 | 8.33 | 4.7 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 7.26 | 7.26 | 55.0 | 1 |
| D(1A) dopamine receptor CHEMBL265 | Ki | 6.89 | 6.89 | 128.8 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 6.69 | 6.69 | 204.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 0.7413 | nM | 9.13 | pA2 value was evaluated by measuring the inhibition of the 5-HT-induced contract... | 10425088 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 4.677 | nM | 8.33 | In vitro ability to displace [3H]ketanserin binding from 5-hydroxytryptamine 2A ... | 10425088 |
| D(2) dopamine receptor | Ki | = | 54.95 | nM | 7.26 | In vitro ability to displace [3H]spiperone binding from dopamine receptor D2 in ... | 10425088 |
| D(1A) dopamine receptor | Ki | = | 128.82 | nM | 6.89 | In vitro ability to displace [3H]SCH-23390 binding from Dopamine 1 (D1) receptor... | 10425088 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 204.17 | nM | 6.69 | In vitro ability to displace [3H]mesulergine binding from 5-hydroxytryptamine 2C... | 10425088 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10425088 | 10.1021/jm981094e | Unchecked | 3 |
| 10425088 | 10.1021/jm981094e | Mus musculus | 2 |
| 10425088 | 10.1021/jm981094e | D(1A) dopamine receptor | 1 |
| 10425088 | 10.1021/jm981094e | D(2) dopamine receptor | 1 |
| 10425088 | 10.1021/jm981094e | 5-hydroxytryptamine receptor 2A | 1 |
| 10425088 | 10.1021/jm981094e | 5-hydroxytryptamine receptor 2C | 1 |
Data from ChEMBL 36 via Core Engine