Compound Detail
CHEMBL5647611
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C=CCN1C[C@H](OCCCNC(=O)c2ccc(-c3ccsc3)cc2)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL5647611 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OYQMOAPXBDHMCQ-URLMMPGGSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
623.8
MW (Da)
5.53
ALogP
7
HBA
2
HBD
89.1
PSA (Ų)
0.15
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.38
IC50 1 meas. best 8.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 8.38 | 8.38 | 4.2 | 1 |
| D(3) dopamine receptor CHEMBL234 | IC50 | 8.09 | 8.09 | 8.1 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.87 | 7.87 | 13.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 4.2 | nM | 8.38 | Displacement of [125I]IABN from human D3 receptor expressed in HEK cells measure... | 37688938 |
| D(3) dopamine receptor | IC50 | = | 8.1 | nM | 8.09 | Binding affinity to human D3 receptor expressed in CHO-K1 cells assessed as inhi... | 37688938 |
| D(2) dopamine receptor | Ki | = | 13.4 | nM | 7.87 | Displacement of [125I]IABN from human D2L receptor expressed in HEK cells measur... | 37688938 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37688938 | 10.1016/j.ejmech.2023.115751 | D(3) dopamine receptor | 2 |
| 37688938 | 10.1016/j.ejmech.2023.115751 | D(2) dopamine receptor | 1 |
| 37688938 | 10.1016/j.ejmech.2023.115751 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine