Compound Detail
CHEMBL4085181
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CCOC(=O)C1=C(CN2CCO[C@H](CCC(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
Basic Information
| ChEMBL ID | CHEMBL4085181 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ILFIXUVIBJYIDE-VFNWGFHPSA-N |
2
Targets
2
Activities
2
Assay Types
15
PK Parameters
16
Publications
0
Known Names
Molecular Properties
581.5
MW (Da)
3.52
ALogP
9
HBA
2
HBD
113.3
PSA (Ų)
0.43
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.41
IC50 1 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis B virus CHEMBL613497 | EC50 | 7.41 | 7.41 | 39.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4110.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 4900.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 16540.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 47900.0 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 18.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 385.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 14.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 8.11 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1.93 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 3525.61 | nM | Canis lupus familiaris |
| Cmax | 10886.39 | nM | Canis lupus familiaris |
| F | 47.7 | % | Rattus norvegicus |
| F | 114.1 | % | Canis lupus familiaris |
| T1/2 | 5.71 | hr | Canis lupus familiaris |
| T1/2 | 5.1 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis B virus | EC50 | = | 39.0 | nM | 7.41 | Antiviral activity against HBV infected in human HepG2.2.15 replicon cells asses... | 29381358 |
| Unchecked | IC50 | = | 140.0 | nM | 6.85 | Inhibition of HBV BODIPY FL N-(2-aminoethyl) maleimide-labeled capsid core prote... | 29381358 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29381358 | 10.1021/acs.jmedchem.7b01914 | Canis familiaris | 9 |
| 29381358 | 10.1021/acs.jmedchem.7b01914 | Rattus norvegicus | 5 |
| 29381358 | 10.1021/acs.jmedchem.7b01914 | Hepatitis B virus | 4 |
| 29381358 | 10.1021/acs.jmedchem.7b01914 | Cytochrome P450 3A4 | 4 |
| 29381358 | 10.1021/acs.jmedchem.7b01914 | Liver | 4 |
| 29381358 | 10.1021/acs.jmedchem.7b01914 | Plasma | 3 |
| 29381358 | 10.1021/acs.jmedchem.7b01914 | Cytochrome P450 1A2 | 3 |
| 29381358 | 10.1021/acs.jmedchem.7b01914 | Cytochrome P450 2B6 | 3 |
| 29381358 | 10.1021/acs.jmedchem.7b01914 | Unchecked | 2 |
| 29381358 | 10.1021/acs.jmedchem.7b01914 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 29381358 | 10.1021/acs.jmedchem.7b01914 | Cytochrome P450 2C9 | 1 |
| 29381358 | 10.1021/acs.jmedchem.7b01914 | Cytochrome P450 2D6 | 1 |
| 29381358 | 10.1021/acs.jmedchem.7b01914 | Cytochrome P450 2C19 | 1 |
| 29381358 | 10.1021/acs.jmedchem.7b01914 | HepG2 | 1 |
| 29381358 | 10.1021/acs.jmedchem.7b01914 | Salmonella typhimurium | 1 |
| 29381358 | 10.1021/acs.jmedchem.7b01914 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine