Compound Detail
CHEMBL4541692
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COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccc(-c5ccsc5)cc4)n3C)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL4541692 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RVQUGXAQXRVIGJ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
573.8
MW (Da)
7.08
ALogP
8
HBA
0
HBD
46.4
PSA (Ų)
0.16
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 7.0 | 7.0 | 101.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.49 | 5.49 | 3250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 101.0 | nM | 7.0 | Displacement of [125I]IABN from recombinant human D3 receptor stably expressed i... | 31021617 |
| D(2) dopamine receptor | Ki | = | 3250.0 | nM | 5.49 | Displacement of [125I]IABN from recombinant human D2 long receptor stably expres... | 31021617 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31021617 | 10.1021/acs.jmedchem.9b00412 | D(3) dopamine receptor | 1 |
| 31021617 | 10.1021/acs.jmedchem.9b00412 | D(2) dopamine receptor | 1 |
| 31021617 | 10.1021/acs.jmedchem.9b00412 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine