Compound Detail
CHEMBL611801
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Basic Information
| ChEMBL ID | CHEMBL611801 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWLJBTDXCBIGBW-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
207.3
MW (Da)
1.52
ALogP
3
HBA
2
HBD
43.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.24
Kd 1 meas. best 5.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(1A) dopamine receptor CHEMBL265 | Ki | 7.24 | 7.24 | 57.0 | 1 |
| D(2) dopamine receptor CHEMBL3998 | Ki | 6.59 | 6.59 | 255.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.47 | 6.47 | 340.0 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | Kd | 5.34 | 5.34 | 4600.0 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 5.27 | 5.27 | 5400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(1A) dopamine receptor | Ki | = | 57.0 | nM | 7.24 | Displacement of [3H]fenoldopam from Dopamine receptor D1 of rat striatum membran... | 3761310 |
| D(2) dopamine receptor | Ki | = | 255.0 | nM | 6.59 | Compound was tested for inhibition of [3H]spiroperidol binding against Dopamine ... | 3761310 |
| D(2) dopamine receptor | Ki | = | 340.0 | nM | 6.47 | Affinity towards Dopamine receptor D2 | 9784114 |
| D(1A) dopamine receptor | Kd | = | 4600.0 | nM | 5.34 | Equilibrium dissociation constant against recombinant Dopamine receptor D1A expr... | 8632409 |
| D(1A) dopamine receptor | Ki | = | 5400.0 | nM | 5.27 | Affinity towards Dopamine receptor D1 | 9784114 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8632409 | 10.1021/jm950447w | D(1A) dopamine receptor | 3 |
| 9784114 | 10.1021/jm9800292 | D(1A) dopamine receptor | 1 |
| 9784114 | 10.1021/jm9800292 | D(2) dopamine receptor | 1 |
| 8632409 | 10.1021/jm950447w | D(2) dopamine receptor | 1 |
| 3761310 | 10.1021/jm00160a018 | D(1A) dopamine receptor | 1 |
| 3761310 | 10.1021/jm00160a018 | D(2) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine