Compound Detail
CHEMBL43514
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Basic Information
| ChEMBL ID | CHEMBL43514 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMEFMCVBQGTUCT-HRAATJIYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
349.4
MW (Da)
4.38
ALogP
4
HBA
3
HBD
52.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.95
EC50 1 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(1) dopamine receptor CHEMBL2368 | EC50 | 7.1 | 7.1 | 80.0 | 1 |
| D(1A) dopamine receptor CHEMBL265 | Ki | 5.95 | 5.95 | 1130.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 5.59 | 5.59 | 2590.0 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 5.19 | 5.19 | 6420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(1) dopamine receptor | EC50 | = | 80.0 | nM | 7.1 | Ability to stimulate the Dopamine receptor D1 like was assayed by measuring cAMP... | 9171869 |
| D(1A) dopamine receptor | Ki | = | 1130.0 | nM | 5.95 | In vitro binding affinity against Dopamine receptor D1 like from rat caudate mem... | 9171869 |
| D(2) dopamine receptor | Ki | = | 2590.0 | nM | 5.59 | In vitro binding affinity against Dopamine receptor D2 like from rat caudate mem... | 9171869 |
| Adrenergic receptor alpha-2 | Ki | = | 6420.0 | nM | 5.19 | In vitro binding affinity against adrenergic Alpha-2 adrenergic receptor from ra... | 9171869 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9171869 | 10.1021/jm970038v | D(1) dopamine receptor | 2 |
| 9171869 | 10.1021/jm970038v | D(1A) dopamine receptor | 1 |
| 9171869 | 10.1021/jm970038v | D(2) dopamine receptor | 1 |
| 9171869 | 10.1021/jm970038v | Adrenergic receptor alpha-2 | 1 |
| 9171869 | 10.1021/jm970038v | Dopamine receptors; D1 & D2 | 1 |
| 9171869 | 10.1021/jm970038v | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine