Compound Detail
CHEMBL1081687
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Cc1ncccc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)n1C
Basic Information
| ChEMBL ID | CHEMBL1081687 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHGLFZPJAYDODK-WMZHIEFXSA-N |
4
Targets
5
Activities
2
Assay Types
5
PK Parameters
14
Publications
0
Known Names
Molecular Properties
473.6
MW (Da)
4.96
ALogP
6
HBA
0
HBD
46.8
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.01
IC50 2 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL339 | Ki | 9.01 | 9.01 | 1.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.5 | 6.5 | 316.2 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.41 | 5.855 | 390.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.7 | mL.min-1.g-1 | Homo sapiens |
| CL | 18.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 13170.18 | nM | Cavia porcellus |
| F | 50.0 | % | Rattus norvegicus |
| T1/2 | 2.1 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 0.9772 | nM | 9.01 | Displacement of [125I]7OH-PIPAT from dopamine D2 receptor from rat brain homogen... | 19891474 |
| D(3) dopamine receptor | Ki | = | 1.0 | nM | 9.0 | Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPga... | 19891474 |
| D(2) dopamine receptor | Ki | = | 316.23 | nM | 6.5 | Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPga... | 19891474 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 390.0 | nM | 6.41 | Inhibition of human ERG by patch clamp electrophysiology assay | 19891474 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 5011.87 | nM | 5.3 | Displacement of [3H]dofetidile from human ERG by scintillation proximity assay | 19891474 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19891474 | 10.1021/jm901319p | Unchecked | 49 |
| 19891474 | 10.1021/jm901319p | Rattus norvegicus | 17 |
| 19891474 | 10.1021/jm901319p | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 19891474 | 10.1021/jm901319p | D(2) dopamine receptor | 2 |
| 19891474 | 10.1021/jm901319p | Cavia porcellus | 2 |
| 19891474 | 10.1021/jm901319p | D(3) dopamine receptor | 1 |
| 19891474 | 10.1021/jm901319p | Histamine H3 receptor | 1 |
| 19891474 | 10.1021/jm901319p | Liver microsomes | 1 |
| 19891474 | 10.1021/jm901319p | ADMET | 1 |
| 19891474 | 10.1021/jm901319p | Cytochrome P450 1A2 | 1 |
| 19891474 | 10.1021/jm901319p | Cytochrome P450 2C9 | 1 |
| 19891474 | 10.1021/jm901319p | Cytochrome P450 2C19 | 1 |
| 19891474 | 10.1021/jm901319p | Cytochrome P450 2D6 | 1 |
| 19891474 | 10.1021/jm901319p | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine