Compound Detail
CHEMBL141343
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Cc1c(C)c2c(c(C)c1O)CCC(C)(CN1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2
Basic Information
| ChEMBL ID | CHEMBL141343 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPZQRBACZSLMPH-UHFFFAOYSA-N |
18
Targets
34
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
520.7
MW (Da)
4.21
ALogP
8
HBA
1
HBD
68.2
PSA (Ų)
0.63
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 19 meas. best 6.29
Ki 14 meas. best 6.48
EC50 1 meas. best 4.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 6.48 | 6.48 | 330.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | IC50 | 6.29 | 6.29 | 519.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.97 | 5.7667 | 1066.0 | 3 |
| Tyrosine-protein kinase Fyn CHEMBL1841 | IC50 | 5.78 | 5.78 | 1649.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.78 | 5.67 | 1650.0 | 3 |
| Histamine H1 receptor CHEMBL231 | Ki | 5.76 | 5.76 | 1718.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 5.75 | 5.75 | 1765.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 5.4 | 5.4 | 3962.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 5.36 | 5.36 | 4363.0 | 1 |
| Mitogen-activated protein kinase 3 CHEMBL3385 | IC50 | 5.3 | 5.3 | 4962.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | IC50 | 5.28 | 5.28 | 5196.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.25 | 5.25 | 5587.0 | 1 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 CHEMBL4358 | IC50 | 5.25 | 5.25 | 5670.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 5.25 | 5.25 | 5596.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.22 | 5.22 | 6077.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | IC50 | 5.12 | 5.12 | 7563.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 4.97 | 4.97 | 10747.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 4.97 | 4.97 | 10609.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | IC50 | 4.97 | 4.97 | 10750.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 4.88 | 4.88 | 13128.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 4.87 | 4.87 | 13352.0 | 1 |
| Histamine H1 receptor CHEMBL231 | IC50 | 4.83 | 4.83 | 14791.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | Ki | 4.82 | 4.82 | 15102.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | IC50 | 4.78 | 4.78 | 16760.0 | 1 |
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 4.77 | 4.77 | 17137.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | EC50 | 4.77 | 4.77 | 17000.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | IC50 | 4.76 | 4.76 | 17304.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | IC50 | 4.57 | 4.57 | 26710.0 | 1 |
| Melanocortin receptor 4 CHEMBL259 | Ki | 4.25 | 4.25 | 55785.0 | 1 |
| Melanocortin receptor 4 CHEMBL259 | IC50 | 4.24 | 4.24 | 58017.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20547819 | 10.1128/aac.01777-09 | ADMET | 1 |
| 20547819 | 10.1128/aac.01777-09 | Trypanosoma cruzi | 1 |
| 20547819 | 10.1128/aac.01777-09 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine