Compound Detail
CHEMBL1081409
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)n1C
Basic Information
| ChEMBL ID | CHEMBL1081409 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HIRZFMOIKMLUHF-LAUBAEHRSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
463.5
MW (Da)
4.55
ALogP
7
HBA
0
HBD
60.0
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.05
IC50 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL339 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.7 | 6.4 | 200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 0.8913 | nM | 9.05 | 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 | = | 100.0 | nM | 7.0 | Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPga... | 19891474 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of human ERG by patch clamp electrophysiology assay | 19891474 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 794.33 | nM | 6.1 | 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 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 19891474 | 10.1021/jm901319p | D(2) dopamine receptor | 2 |
| 19891474 | 10.1021/jm901319p | D(3) dopamine receptor | 1 |
| 19891474 | 10.1021/jm901319p | Histamine H3 receptor | 1 |
Data from ChEMBL 36 via Core Engine