Compound Detail
CHEMBL4291048
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OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4291048 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FOLXSEMOHDUPCN-UHFFFAOYSA-N |
23
Targets
29
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
525.0
MW (Da)
7.15
ALogP
3
HBA
1
HBD
26.7
PSA (Ų)
0.33
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 20 meas. best 7.6
IC50 9 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(4) dopamine receptor CHEMBL219 | Ki | 7.6 | 7.6 | 25.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.83 | 6.83 | 148.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 6.79 | 6.79 | 164.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 6.75 | 6.75 | 177.0 | 1 |
| Histamine H2 receptor CHEMBL1941 | Ki | 6.6 | 6.6 | 252.0 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 6.52 | 6.52 | 300.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 6.4 | 6.4 | 402.0 | 1 |
| D(1B) dopamine receptor CHEMBL1850 | Ki | 6.36 | 6.36 | 437.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 6.32 | 6.32 | 474.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.18 | 6.18 | 667.0 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 6.12 | 6.12 | 752.0 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 6.09 | 6.09 | 814.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 6.04 | 6.04 | 903.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.04 | 6.04 | 902.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 6.04 | 6.04 | 902.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 5.92 | 5.92 | 1191.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 5.9 | 5.9 | 1262.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 5.81 | 5.81 | 1558.0 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 5.8 | 5.8 | 1574.0 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 5.78 | 5.78 | 1680.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.46 | 5.31 | 3500.0 | 3 |
| NIH3T3 CHEMBL614822 | IC50 | 5.4 | 5.2733 | 4000.0 | 3 |
| Lewis lung carcinoma cell line CHEMBL614088 | IC50 | 5.39 | 5.2633 | 4100.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine