Compound Detail
CHEMBL3590085
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Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3F)C2)n1C
Basic Information
| ChEMBL ID | CHEMBL3590085 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKRWPAYTJMRKLJ-BTYIYWSLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
481.5
MW (Da)
4.69
ALogP
7
HBA
0
HBD
60.0
PSA (Ų)
0.28
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 8.5 | 8.5 | 3.1 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.68 | 5.68 | 2110.0 | 1 |
| D(4) dopamine receptor CHEMBL219 | Ki | 4.45 | 4.45 | 35600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 3.15 | nM | 8.5 | Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed ... | 25826710 |
| D(2) dopamine receptor | Ki | = | 2110.0 | nM | 5.68 | Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed ... | 25826710 |
| D(4) dopamine receptor | Ki | = | 35600.0 | nM | 4.45 | Displacement of [3H]N-methylspiperone from human dopamine D4 receptor expressed ... | 25826710 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25826710 | 10.1021/jm501512b | D(2) dopamine receptor | 1 |
| 25826710 | 10.1021/jm501512b | D(3) dopamine receptor | 1 |
| 25826710 | 10.1021/jm501512b | D(4) dopamine receptor | 1 |
| 25826710 | 10.1021/jm501512b | Unchecked | 1 |
| 25826710 | 10.1021/jm501512b | Dopamine receptors; D3 & D4 | 1 |
Data from ChEMBL 36 via Core Engine