Compound Detail
CHEMBL82899
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Basic Information
| ChEMBL ID | CHEMBL82899 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OOZQGBSETLAPCT-PXYINDEMSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
251.3
MW (Da)
2.08
ALogP
4
HBA
3
HBD
75.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.5
EC50 2 meas. best 7.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(1A) dopamine receptor CHEMBL2056 | EC50 | 7.79 | 7.79 | 16.4 | 1 |
| D(1A) dopamine receptor CHEMBL265 | Ki | 7.5 | 7.5 | 31.8 | 1 |
| D(1A) dopamine receptor CHEMBL265 | EC50 | 7.28 | 7.28 | 52.3 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 6.35 | 6.35 | 450.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 5.09 | 5.09 | 8190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(1A) dopamine receptor | EC50 | = | 16.4 | nM | 7.79 | Concentration required to inhibit 50% dopamine receptor D1 activity using cell f... | 1652023 |
| D(1A) dopamine receptor | Ki | = | 31.8 | nM | 7.5 | Binding affinity using [125 I] SCH 23982 radioligand competitive binding assay o... | 1652023 |
| D(1A) dopamine receptor | EC50 | = | 52.3 | nM | 7.28 | Inhibition of Dopamine receptor D1 activity by functional cyclase assay using ce... | 1652023 |
| Adrenergic receptor alpha-2 | Ki | = | 450.0 | nM | 6.35 | Binding affinity towards alpha-2 adrenergic receptor using [3H]rauwolscine as ra... | 1652023 |
| D(2) dopamine receptor | Ki | = | 8190.0 | nM | 5.09 | Binding affinity using [3H]-spiperone radioligand competitive binding assay agai... | 1652023 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1652023 | 10.1021/jm00112a034 | Rattus norvegicus | 6 |
| 1652023 | 10.1021/jm00112a034 | D(1A) dopamine receptor | 5 |
| 1652023 | 10.1021/jm00112a034 | D(2) dopamine receptor | 2 |
| 1652023 | 10.1021/jm00112a034 | Unchecked | 1 |
| 1652023 | 10.1021/jm00112a034 | Adrenergic receptor alpha-1 | 1 |
| 1652023 | 10.1021/jm00112a034 | Adrenergic receptor alpha-2 | 1 |
| 1652023 | 10.1021/jm00112a034 | Beta-1 adrenergic receptor | 1 |
| 1652023 | 10.1021/jm00112a034 | 5-hydroxytryptamine receptor 1A | 1 |
| 1652023 | 10.1021/jm00112a034 | 5-hydroxytryptamine receptor 2C | 1 |
| 1652023 | 10.1021/jm00112a034 | Serotonin 2 (5-HT2) receptor | 1 |
Data from ChEMBL 36 via Core Engine