Compound Detail
CHEMBL3084511
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COc1ccc2[nH]cc(CN3[C@@H]4CC[C@H]3C[C@](O)(c3ccc(SC)cc3)C4)c2c1
Basic Information
| ChEMBL ID | CHEMBL3084511 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNKGKWINGHKSAD-HROJSSOGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
408.6
MW (Da)
4.91
ALogP
4
HBA
2
HBD
48.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 6.26 | 6.26 | 554.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 5.92 | 5.92 | 1210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 554.0 | nM | 6.26 | Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 ... | 18774793 |
| D(3) dopamine receptor | Ki | = | 1210.0 | nM | 5.92 | Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 c... | 18774793 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18774793 | 10.1021/jm800532x | D(2) dopamine receptor | 1 |
| 18774793 | 10.1021/jm800532x | D(3) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine