Compound Detail
CHEMBL4085780
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Basic Information
| ChEMBL ID | CHEMBL4085780 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ABOBMBIQQPJTMJ-UHFFFAOYSA-N |
16
Targets
26
Activities
3
Assay Types
12
PK Parameters
20
Publications
0
Known Names
Molecular Properties
349.5
MW (Da)
3.18
ALogP
3
HBA
0
HBD
26.8
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 19 meas. best 8.54
IC50 4 meas. best 9.14
EC50 3 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(4) dopamine receptor CHEMBL219 | EC50 | 9.8 | 9.8 | 0.2 | 1 |
| D(4) dopamine receptor CHEMBL219 | IC50 | 9.14 | 8.575 | 0.7 | 2 |
| D(4) dopamine receptor CHEMBL219 | Ki | 8.54 | 8.54 | 2.9 | 2 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 7.27 | 7.27 | 53.7 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 7.13 | 7.13 | 74.1 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 7.04 | 7.04 | 91.2 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 6.57 | 6.57 | 269.1 | 1 |
| Muscarinic acetylcholine receptor M4 CHEMBL1821 | EC50 | 6.23 | 6.23 | 588.8 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | EC50 | 6.19 | 6.19 | 645.6 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | IC50 | 6.08 | 6.08 | 831.8 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.96 | 5.96 | 1096.5 | 2 |
| D(3) dopamine receptor CHEMBL234 | Ki | 5.88 | 5.88 | 1318.3 | 2 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Ki | 5.37 | 5.37 | 4265.8 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 5.3 | 5.3 | 5011.9 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 5.06 | 5.06 | 8709.6 | 1 |
| Muscarinic acetylcholine receptor M4 CHEMBL1821 | Ki | 5.03 | 5.03 | 9332.5 | 1 |
| Muscarinic acetylcholine receptor M4 CHEMBL1821 | IC50 | 4.92 | 4.92 | 12022.6 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 4.78 | 4.78 | 16595.9 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 4.75 | 4.75 | 17782.8 | 1 |
| Muscarinic acetylcholine receptor M5 CHEMBL2035 | Ki | 4.56 | 4.56 | 27542.3 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | Ki | 4.49 | 4.49 | 32359.4 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 4.45 | 4.45 | 35481.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2384.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 518.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 2046.0 | ng/g | Mus musculus |
| Cmax | 1376.33 | nM | Mus musculus |
| Fu | 0.033 | - | Homo sapiens |
| Fu | 0.097 | - | Mus musculus |
| Fu | 0.086 | - | Mus musculus |
| T1/2 | 0.1452 | hr | Mus musculus |
| T1/2 | 0.93 | hr | Mus musculus |
| T1/2 | 0.77 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine