Compound Detail
CHEMBL366839
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Basic Information
| ChEMBL ID | CHEMBL366839 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZOZGHKBBNDBKB-HOCLYGCPSA-N |
1
Targets
6
Activities
1
Assay Types
4
PK Parameters
2
Publications
0
Known Names
Molecular Properties
339.8
MW (Da)
3.51
ALogP
3
HBA
3
HBD
60.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 8.62 | 6.3733 | 2.4 | 6 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6500.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 4825.94 | nM | Rattus norvegicus |
| F | 42.0 | % | Rattus norvegicus |
| Tmax | 6.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 2.4 | nM | 8.62 | In vitro binding affinity for Dopamine receptor D5 | 15689153 |
| Unchecked | Ki | = | 16.5 | nM | 7.78 | In vitro binding affinity for Dopamine receptor D1 | 15689153 |
| Unchecked | Ki | = | 720.0 | nM | 6.14 | In vitro binding affinity for Alpha-2a adrenergic receptor | 15689153 |
| Unchecked | Ki | = | 3270.0 | nM | 5.49 | In vitro binding affinity for Dopamine receptor D2 | 15689153 |
| Unchecked | Ki | = | 6220.0 | nM | 5.21 | In vitro binding affinity for 5-HT transporter | 15689153 |
| Unchecked | Ki | = | 10000.0 | nM | 5.0 | In vitro binding affinity for Dopamine receptor D4 | 15689153 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15689153 | 10.1021/jm030614p | Unchecked | 7 |
| 15689153 | 10.1021/jm030614p | ADMET | 4 |
Data from ChEMBL 36 via Core Engine