Compound Detail
CHEMBL4065455
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COc1cc(CCN2CCC(O)(c3ccc(Cl)cc3)CC2)ccc1OCCSSCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4065455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSRBQTZDUTXCJO-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4117923 |
| Active Moiety | CHEMBL4117923 |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
497.1
MW (Da)
4.59
ALogP
7
HBA
2
HBD
68.0
PSA (Ų)
0.33
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 6.41 | 6.41 | 390.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.26 | 6.11 | 550.0 | 2 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.82 | 5.82 | 1500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 390.0 | nM | 6.41 | Displacement of [3H]spiperone from human D3 receptor expressed in CHO cell membr... | 28666858 |
| Unchecked | Ki | = | 550.0 | nM | 6.26 | Displacement of [3H]spiperone from human D2short receptor L2.64C mutant expresse... | 28666858 |
| Unchecked | Ki | = | 1100.0 | nM | 5.96 | Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO... | 28666858 |
| D(2) dopamine receptor | Ki | = | 1500.0 | nM | 5.82 | Displacement of [3H]spiperone from human D2long receptor expressed in CHO cell m... | 28666858 |
| D(2) dopamine receptor | Ki | = | 1500.0 | nM | 5.82 | Displacement of [3H]spiperone from human D2short receptor expressed in CHO cell ... | 28666858 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28666858 | 10.1016/j.bmc.2017.06.034 | Unchecked | 7 |
| 28666858 | 10.1016/j.bmc.2017.06.034 | D(2) dopamine receptor | 5 |
| 28666858 | 10.1016/j.bmc.2017.06.034 | D(3) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine