Compound Detail
CHEMBL3335554
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Basic Information
| ChEMBL ID | CHEMBL3335554 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RXEIDFSWABFHSZ-LJQANCHMSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
365.4
MW (Da)
4.42
ALogP
3
HBA
0
HBD
21.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.19
IC50 2 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(4) dopamine receptor CHEMBL219 | Ki | 7.19 | 7.19 | 65.0 | 1 |
| D(4) dopamine receptor CHEMBL219 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 5.56 | 5.56 | 2770.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.26 | 5.26 | 5500.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | IC50 | 5.09 | 5.09 | 8170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(4) dopamine receptor | Ki | = | 65.0 | nM | 7.19 | Inhibition of human dopamine D4 receptor | 25221667 |
| D(4) dopamine receptor | IC50 | = | 230.0 | nM | 6.64 | Inhibition of human dopamine D4 receptor | 25221667 |
| D(3) dopamine receptor | Ki | = | 2770.0 | nM | 5.56 | Inhibition of human dopamine D3 receptor | 25221667 |
| D(2) dopamine receptor | Ki | = | 5500.0 | nM | 5.26 | Inhibition of human dopamine D2L receptor | 25221667 |
| D(3) dopamine receptor | IC50 | = | 8170.0 | nM | 5.09 | Inhibition of human dopamine D3 receptor | 25221667 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25221667 | 10.1021/ml500267c | D(4) dopamine receptor | 3 |
| 25221667 | 10.1021/ml500267c | D(3) dopamine receptor | 2 |
| 25221667 | 10.1021/ml500267c | D(2) dopamine receptor | 2 |
| 25221667 | 10.1021/ml500267c | D(1B) dopamine receptor | 1 |
| 25221667 | 10.1021/ml500267c | D(1A) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine