Compound Detail
CHEMBL3335535
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Basic Information
| ChEMBL ID | CHEMBL3335535 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JVQBISWUXRKBAJ-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
321.4
MW (Da)
3.40
ALogP
3
HBA
1
HBD
41.1
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.44
Ki 2 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(4) dopamine receptor CHEMBL219 | Ki | 6.85 | 6.85 | 140.0 | 1 |
| D(4) dopamine receptor CHEMBL219 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 4.97 | 4.97 | 10800.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | IC50 | 4.5 | 4.5 | 31800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(4) dopamine receptor | Ki | = | 140.0 | nM | 6.85 | Inhibition of human dopamine D4 receptor | 25221667 |
| D(4) dopamine receptor | IC50 | = | 360.0 | nM | 6.44 | Inhibition of human dopamine D4 receptor | 25221667 |
| D(3) dopamine receptor | Ki | = | 10800.0 | nM | 4.97 | Inhibition of human dopamine D3 receptor | 25221667 |
| D(3) dopamine receptor | IC50 | = | 31800.0 | nM | 4.5 | Inhibition of human dopamine D3 receptor | 25221667 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25221667 | 10.1021/ml500267c | D(2) dopamine receptor | 2 |
| 25221667 | 10.1021/ml500267c | D(1A) dopamine receptor | 2 |
| 25221667 | 10.1021/ml500267c | D(3) dopamine receptor | 2 |
| 25221667 | 10.1021/ml500267c | D(4) dopamine receptor | 2 |
Data from ChEMBL 36 via Core Engine