Compound Detail
CHEMBL4642592
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CC(=O)N1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4642592 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AFRXCTUPOJKNDG-UHFFFAOYSA-N |
13
Targets
16
Activities
3
Assay Types
0
PK Parameters
19
Publications
0
Known Names
Molecular Properties
517.5
MW (Da)
7.62
ALogP
2
HBA
1
HBD
57.6
PSA (Ų)
0.30
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 12 meas. best 6.29
IC50 3 meas. best 7.56
EC50 1 meas. best 4.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 14 CHEMBL4518 | IC50 | 7.56 | 7.56 | 27.6 | 1 |
| P2Y purinoceptor 14 CHEMBL1770046 | IC50 | 7.53 | 7.53 | 29.7 | 2 |
| Translocator protein CHEMBL5742 | Ki | 6.29 | 6.29 | 508.0 | 2 |
| Beta-3 adrenergic receptor CHEMBL246 | Ki | 6.07 | 6.07 | 860.0 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 5.86 | 5.86 | 1390.0 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 5.76 | 5.76 | 1750.0 | 2 |
| 5-hydroxytryptamine receptor 5A CHEMBL3426 | Ki | 5.63 | 5.63 | 2340.0 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 5.5 | 5.5 | 3140.0 | 1 |
| 5-hydroxytryptamine receptor 1E CHEMBL2182 | Ki | 5.41 | 5.41 | 3910.0 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 5.37 | 5.37 | 4310.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 5.37 | 5.37 | 4310.0 | 1 |
| D(1B) dopamine receptor CHEMBL1850 | Ki | 5.36 | 5.36 | 4380.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | EC50 | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine