Compound Detail
CHEMBL1242923
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Basic Information
| ChEMBL ID | CHEMBL1242923 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FLGSUSWMWSZVMP-UHFFFAOYSA-N |
12
Targets
19
Activities
3
Assay Types
7
PK Parameters
20
Publications
0
Known Names
Molecular Properties
407.5
MW (Da)
2.63
ALogP
4
HBA
1
HBD
61.9
PSA (Ų)
0.77
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 11 meas. best 6.58
EC50 5 meas. best 7.21
IC50 3 meas. best 5.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 CHEMBL216 | EC50 | 7.21 | 7.1433 | 61.0 | 3 |
| Melanin-concentrating hormone receptor 1 CHEMBL344 | EC50 | 6.89 | 6.89 | 128.8 | 2 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 6.58 | 6.58 | 260.0 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 6.11 | 6.11 | 780.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.08 | 6.08 | 831.8 | 2 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.04 | 6.04 | 910.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 5.98 | 5.98 | 1042.0 | 2 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 5.66 | 5.66 | 2200.0 | 1 |
| Muscarinic acetylcholine receptor M4 CHEMBL1821 | Ki | 5.16 | 5.16 | 6900.0 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 5.16 | 5.16 | 7000.0 | 1 |
| Melanin-concentrating hormone receptor 1 CHEMBL344 | IC50 | 5.07 | 5.07 | 8511.4 | 2 |
| Muscarinic acetylcholine receptor M5 CHEMBL2035 | Ki | 5.05 | 5.05 | 8900.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 100.0 | ml/min | Rattus norvegicus |
| CL | 3.4 | L/min | Homo sapiens |
| CL | 83.33 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 4.0 | % | Rattus norvegicus |
| Fu | 170.0 | nM | Mus musculus |
| T1/2 | 0.8 | hr | Rattus norvegicus |
| Tmax | 0.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20684563 | 10.1021/jm100697g | Unchecked | 16 |
| 20684563 | 10.1021/jm100697g | Muscarinic acetylcholine receptor M1 | 6 |
| 20684563 | 10.1021/jm100697g | Mus musculus | 6 |
| 20684563 | 10.1021/jm100697g | Rattus norvegicus | 6 |
| 25590655 | 10.1021/jm5013243 | Melanin-concentrating hormone receptor 1 | 5 |
| 25590655 | 10.1021/jm5013243 | D(2) dopamine receptor | 4 |
| 25590655 | 10.1021/jm5013243 | 5-hydroxytryptamine receptor 2A | 4 |
| 20684563 | 10.1021/jm100697g | Muscarinic acetylcholine receptor M3 | 3 |
| 20684563 | 10.1021/jm100697g | Muscarinic acetylcholine receptor M5 | 3 |
| 20684563 | 10.1021/jm100697g | Muscarinic acetylcholine receptor M4 | 3 |
| 20684563 | 10.1021/jm100697g | Muscarinic acetylcholine receptor M2 | 3 |
| 20684563 | 10.1021/jm100697g | Brain | 2 |
| 20684563 | 10.1021/jm100697g | ADMET | 2 |
| 20684563 | 10.1021/jm100697g | Hepatocyte | 2 |
| 22677319 | 10.1016/j.bmcl.2012.05.048 | Muscarinic acetylcholine receptor M1 | 2 |
| 20684563 | 10.1021/jm100697g | D(2) dopamine receptor | 2 |
| 22677319 | 10.1016/j.bmcl.2012.05.048 | No relevant target | 2 |
| 20684563 | 10.1021/jm100697g | Plasma | 2 |
| 20684563 | 10.1021/jm100697g | Adenosine receptor A1 | 2 |
| 20684563 | 10.1021/jm100697g | Tyrosine-protein kinase Lyn | 1 |
Data from ChEMBL 36 via Core Engine