Compound Detail
CHEMBL5568745
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O=C(CCOC[C@@H]1CCN1c1cn[nH]c(=O)c1C(F)(F)F)N1CCN2c3ncc(Cl)cc3OCC[C@H]2C1
Basic Information
| ChEMBL ID | CHEMBL5568745 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSVWRWHSYZIFDS-HOTGVXAUSA-N |
8
Targets
8
Activities
2
Assay Types
25
PK Parameters
16
Publications
0
Known Names
Molecular Properties
543.0
MW (Da)
2.32
ALogP
8
HBA
1
HBD
103.9
PSA (Ų)
0.55
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.96
EC50 1 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein mono-ADP-ribosyltransferase TIPARP CHEMBL2380188 | IC50 | 9.96 | 9.96 | 0.1 | 1 |
| NCI-H1373 CHEMBL4296389 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.34 | 7.34 | 46.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 660.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 3430.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 680.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1040.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1140.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 4410.0 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 51.4 | mL.min-1.kg-1 | Mus musculus |
| CL | 49.2 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 29.5 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 214.0 | mL.min-1.kg-1 | Homo sapiens |
| Cmax | 1.73 | ug.mL-1 | Mus musculus |
| Cmax | 725.0 | ug.mL-1 | Rattus norvegicus |
| Cmax | 3490.0 | ug.mL-1 | Canis lupus familiaris |
| F | 104.0 | % | Mus musculus |
| F | 30.0 | % | Rattus norvegicus |
| F | 78.0 | % | Canis lupus familiaris |
| T1/2 | 0.4 | hr | Mus musculus |
| T1/2 | 1.9 | hr | Mus musculus |
| T1/2 | 0.7 | hr | Rattus norvegicus |
| T1/2 | 0.7 | hr | Rattus norvegicus |
| T1/2 | 0.6 | hr | Canis lupus familiaris |
| T1/2 | 6.6 | hr | Canis lupus familiaris |
| Tmax | 0.3 | hr | Mus musculus |
| Tmax | 0.4 | hr | Rattus norvegicus |
| Tmax | 0.4 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine