Compound Detail
CHEMBL1081686
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Cn1c(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL1081686 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPSCTAUZOJQHBV-NZQKXSOJSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
458.6
MW (Da)
5.26
ALogP
5
HBA
0
HBD
34.0
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.2
IC50 1 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 9.2 | 9.2 | 0.6 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.8 | 6.8 | 158.5 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.2 | 6.2 | 631.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 0.631 | nM | 9.2 | Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPga... | 19891474 |
| D(2) dopamine receptor | Ki | = | 158.49 | nM | 6.8 | Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPga... | 19891474 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 630.96 | nM | 6.2 | Displacement of [3H]dofetidile from human ERG by scintillation proximity assay | 19891474 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19891474 | 10.1021/jm901319p | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 19891474 | 10.1021/jm901319p | D(2) dopamine receptor | 1 |
| 19891474 | 10.1021/jm901319p | D(3) dopamine receptor | 1 |
| 19891474 | 10.1021/jm901319p | Histamine H3 receptor | 1 |
Data from ChEMBL 36 via Core Engine