Compound Detail
CHEMBL5206565
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N/C(=N\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5206565 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JQNCPAZRLLSTTQ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL5222872 |
| Active Moiety | CHEMBL5222872 |
21
Targets
38
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
333.4
MW (Da)
0.87
ALogP
5
HBA
4
HBD
131.3
PSA (Ų)
0.35
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 21 meas. best 10.83
EC50 12 meas. best 8.88
Ki 5 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Kd | 10.83 | 10.83 | 0.0 | 2 |
| D(3) dopamine receptor CHEMBL234 | Kd | 10.59 | 10.59 | 0.0 | 1 |
| Muscarinic acetylcholine receptor M4 CHEMBL1821 | Kd | 10.28 | 10.28 | 0.1 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | Kd | 10.15 | 10.15 | 0.1 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | Kd | 10.12 | 10.12 | 0.1 | 1 |
| D(4) dopamine receptor CHEMBL219 | Kd | 10.11 | 10.11 | 0.1 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Kd | 10.1 | 10.1 | 0.1 | 1 |
| Mu-type opioid receptor CHEMBL233 | Kd | 10.05 | 10.05 | 0.1 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Kd | 10.0 | 10.0 | 0.1 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Kd | 9.92 | 9.92 | 0.1 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Kd | 9.77 | 9.77 | 0.2 | 1 |
| Muscarinic acetylcholine receptor M5 CHEMBL2035 | Kd | 9.7 | 9.7 | 0.2 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | Kd | 9.64 | 9.64 | 0.2 | 1 |
| D(1B) dopamine receptor CHEMBL1850 | Kd | 9.62 | 9.62 | 0.2 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Kd | 9.6 | 9.6 | 0.2 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Kd | 9.22 | 9.22 | 0.6 | 1 |
| Histamine H2 receptor CHEMBL2882 | EC50 | 8.88 | 8.77 | 1.3 | 2 |
| Histamine H3 receptor CHEMBL264 | Kd | 8.52 | 8.52 | 3.0 | 1 |
| Histamine H2 receptor CHEMBL1941 | EC50 | 8.48 | 7.67 | 3.3 | 2 |
| Histamine H1 receptor CHEMBL231 | Kd | 8.35 | 8.35 | 4.5 | 1 |
| Histamine H2 receptor CHEMBL1941 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Histamine H2 receptor CHEMBL1941 | Kd | 7.91 | 7.91 | 12.2 | 1 |
| Histamine H4 receptor CHEMBL3759 | Kd | 7.8 | 7.8 | 16.0 | 1 |
| D(4) dopamine receptor CHEMBL219 | EC50 | 6.17 | 6.17 | 676.1 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | EC50 | 6.07 | 6.07 | 851.1 | 1 |
| D(3) dopamine receptor CHEMBL234 | EC50 | 5.92 | 5.92 | 1202.3 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | EC50 | 5.9 | 5.9 | 1258.9 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 5.86 | 5.86 | 1380.4 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 5.58 | 5.58 | 2630.3 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 5.4 | 5.4 | 3981.1 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 5.27 | 5.27 | 5370.3 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.2 | 5.2 | 6309.6 | 1 |
| D(1B) dopamine receptor CHEMBL1850 | EC50 | 4.95 | 4.95 | 11220.2 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | EC50 | 4.56 | 4.56 | 27542.3 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 4.4 | 4.4 | 39810.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine