Compound Detail
CHEMBL4086008
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Basic Information
| ChEMBL ID | CHEMBL4086008 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDPAOFJRNBDFSD-USRGLUTNSA-N |
| Parent Compound | CHEMBL4116938 |
| Active Moiety | CHEMBL4116938 |
13
Targets
26
Activities
1
Assay Types
30
PK Parameters
20
Publications
0
Known Names
Molecular Properties
353.5
MW (Da)
6.25
ALogP
2
HBA
0
HBD
16.4
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 26 meas. best 10.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 10.7 | 8.911 | 0.0 | 10 |
| 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) CHEMBL4105905 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) CHEMBL3813586 | IC50 | 8.74 | 7.9467 | 1.8 | 3 |
| 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) CHEMBL4105865 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) CHEMBL3832958 | IC50 | 8.1 | 8.1 | 7.9 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.0 | 5.0 | 10000.0 | 2 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Cytochrome P450 2B6 CHEMBL4729 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.46 | 4.46 | 34800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2805.48 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 898.7 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 974951.4 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2862.41 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 930.33 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1086152.29 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1067.27 | ng.hr.mL-1 | Mus musculus |
| AUC | 4528.41 | ng.hr.mL-1 | Mus musculus |
| AUC | 1089.95 | ng.hr.mL-1 | Mus musculus |
| AUC | 4556.4 | ng.hr.mL-1 | Mus musculus |
| CL | 1230.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 31600.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 29.17 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 30.67 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 13039.3 | nM | Rattus norvegicus |
| Cmax | 601.47 | nM | Rattus norvegicus |
| Cmax | 369140.24 | nM | Rattus norvegicus |
| Cmax | 6308.88 | nM | Mus musculus |
| Cmax | 2266.67 | nM | Mus musculus |
| F | 16.3 | % | Rattus norvegicus |
| F | 83.84 | % | Mus musculus |
| T1/2 | 0.845 | hr | Homo sapiens |
| T1/2 | 2.46 | hr | Rattus norvegicus |
| T1/2 | 1.29 | hr | Rattus norvegicus |
| T1/2 | 7.61 | hr | Rattus norvegicus |
| T1/2 | 2.05 | hr | Mus musculus |
| T1/2 | 3.35 | hr | Mus musculus |
| Tmax | 0.08 | hr | Rattus norvegicus |
| Tmax | 2.0 | hr | Rattus norvegicus |
| Tmax | 3.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine