Compound Detail
CHEMBL1644978
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OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL1644978 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QBWLTDPVSJCLIE-UHFFFAOYSA-N |
24
Targets
30
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
538.0
MW (Da)
7.92
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 20 meas. best 7.11
IC50 9 meas. best 5.39
EC50 1 meas. best 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 7.11 | 7.11 | 77.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.71 | 6.71 | 194.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 6.68 | 6.68 | 209.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.45 | 6.45 | 356.0 | 1 |
| D(4) dopamine receptor CHEMBL219 | Ki | 6.42 | 6.42 | 385.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 6.37 | 6.37 | 423.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 6.37 | 6.37 | 428.0 | 1 |
| D(1B) dopamine receptor CHEMBL1850 | Ki | 6.28 | 6.28 | 529.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 6.28 | 6.28 | 529.0 | 1 |
| Histamine H2 receptor CHEMBL1941 | Ki | 6.26 | 6.26 | 546.0 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 6.1 | 6.1 | 798.0 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 6.07 | 6.07 | 844.0 | 1 |
| 5-hydroxytryptamine receptor 5A CHEMBL3426 | Ki | 6.05 | 6.05 | 894.0 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 6.01 | 6.01 | 969.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 5.86 | 5.86 | 1395.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 5.85 | 5.85 | 1413.0 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 5.78 | 5.78 | 1671.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 5.77 | 5.77 | 1712.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 5.57 | 5.57 | 2669.0 | 1 |
| H4 CHEMBL1075452 | EC50 | 5.57 | 5.57 | 2700.0 | 1 |
| Lewis lung carcinoma cell line CHEMBL614088 | IC50 | 5.39 | 5.34 | 4100.0 | 3 |
| NIH3T3 CHEMBL614822 | IC50 | 5.39 | 5.2867 | 4100.0 | 3 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.32 | 5.28 | 4800.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine