Compound Detail
CHEMBL1080165
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Cc1ccc2c(-c3nnc(SCCCN4C[C@@H]5C[C@]5(c5ccc(Br)cc5)C4)n3C)cccc2n1
Basic Information
| ChEMBL ID | CHEMBL1080165 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUFRFPUOFHXBBM-CCLHPLFOSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
534.5
MW (Da)
5.86
ALogP
6
HBA
0
HBD
46.8
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.6
Ki 1 meas. best 8.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 8.9 | 8.9 | 1.3 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.6 | 6.6 | 251.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 1.259 | nM | 8.9 | Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPga... | 19891474 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 251.19 | nM | 6.6 | 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(3) dopamine receptor | 1 |
| 19891474 | 10.1021/jm901319p | D(2) dopamine receptor | 1 |
| 19891474 | 10.1021/jm901319p | Histamine H3 receptor | 1 |
Data from ChEMBL 36 via Core Engine