Compound Detail
CHEMBL4072818
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Basic Information
| ChEMBL ID | CHEMBL4072818 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YCGXHEJETHPGPD-UHFFFAOYSA-N |
16
Targets
24
Activities
3
Assay Types
4
PK Parameters
20
Publications
0
Known Names
Molecular Properties
362.5
MW (Da)
4.31
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.76
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 16 meas. best 8.9
IC50 6 meas. best 6.77
EC50 2 meas. best 6.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(4) dopamine receptor CHEMBL219 | Ki | 8.9 | 8.9 | 1.3 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 7.33 | 7.33 | 46.8 | 1 |
| Muscarinic acetylcholine receptor M4 CHEMBL1821 | EC50 | 6.83 | 6.83 | 147.9 | 1 |
| D(4) dopamine receptor CHEMBL219 | IC50 | 6.77 | 6.505 | 169.8 | 2 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | EC50 | 6.73 | 6.73 | 186.2 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.65 | 6.65 | 223.9 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 6.59 | 6.59 | 257.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 6.52 | 6.52 | 302.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Ki | 6.44 | 6.44 | 363.1 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 6.35 | 6.35 | 446.7 | 1 |
| Muscarinic acetylcholine receptor M4 CHEMBL1821 | Ki | 6.14 | 6.14 | 724.4 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 6.1 | 6.1 | 794.3 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.04 | 6.04 | 912.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | IC50 | 5.92 | 5.75 | 1202.3 | 2 |
| Muscarinic acetylcholine receptor M4 CHEMBL1821 | IC50 | 5.91 | 5.49 | 1230.3 | 2 |
| D(3) dopamine receptor CHEMBL234 | Ki | 5.74 | 5.74 | 1819.7 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 5.52 | 5.52 | 3019.9 | 1 |
| Muscarinic acetylcholine receptor M5 CHEMBL2035 | Ki | 5.43 | 5.43 | 3715.3 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 5.02 | 5.02 | 9549.9 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | Ki | 4.99 | 4.99 | 10232.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.057 | - | Homo sapiens |
| Fu | 0.1 | - | Mus musculus |
| Fu | 0.051 | - | Mus musculus |
| T1/2 | 0.05833 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine