Compound Detail
CHEMBL4096279
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Basic Information
| ChEMBL ID | CHEMBL4096279 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFXQFPNKKZLQHQ-LYCTWNKOSA-N |
| Parent Compound | CHEMBL4079060 |
| Active Moiety | CHEMBL4079060 |
5
Targets
5
Activities
2
Assay Types
2
PK Parameters
15
Publications
0
Known Names
Molecular Properties
390.9
MW (Da)
3.84
ALogP
4
HBA
3
HBD
87.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.25
EC50 1 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Danio rerio CHEMBL613963 | EC50 | 6.92 | 6.92 | 120.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.34 | 4.34 | 46000.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.24 | 4.24 | 58000.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.22 | 4.22 | 60000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 50.0 | % | Rattus norvegicus |
| T1/2 | 7.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Danio rerio | EC50 | = | 120.0 | nM | 6.92 | Protection against neomycin-induced hair cell death in AB zebra fish larvae asse... | 28992413 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 5600.0 | nM | 5.25 | Inhibition of human ERG expressed in HEK293 cells assessed as decrease in peak t... | 28992413 |
| Cytochrome P450 3A4 | IC50 | = | 46000.0 | nM | 4.34 | Inhibition of CYP3A4 (unknown origin) | 28992413 |
| Cytochrome P450 2C19 | IC50 | = | 58000.0 | nM | 4.24 | Inhibition of CYP2C19 (unknown origin) | 28992413 |
| Cytochrome P450 2C9 | IC50 | = | 60000.0 | nM | 4.22 | Inhibition of CYP2C9 (unknown origin) | 28992413 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28992413 | 10.1021/acs.jmedchem.7b00932 | Pseudomonas aeruginosa | 20 |
| 28992413 | 10.1021/acs.jmedchem.7b00932 | Rattus norvegicus | 6 |
| 28992413 | 10.1021/acs.jmedchem.7b00932 | Mycobacterium tuberculosis | 4 |
| 28992413 | 10.1021/acs.jmedchem.7b00932 | Plasma | 3 |
| 28992413 | 10.1021/acs.jmedchem.7b00932 | Danio rerio | 2 |
| 28992413 | 10.1021/acs.jmedchem.7b00932 | No relevant target | 2 |
| 28992413 | 10.1021/acs.jmedchem.7b00932 | Escherichia coli | 2 |
| 28992413 | 10.1021/acs.jmedchem.7b00932 | ADMET | 2 |
| 28992413 | 10.1021/acs.jmedchem.7b00932 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 28992413 | 10.1021/acs.jmedchem.7b00932 | Cytochrome P450 2C9 | 1 |
| 28992413 | 10.1021/acs.jmedchem.7b00932 | Cytochrome P450 2C19 | 1 |
| 28992413 | 10.1021/acs.jmedchem.7b00932 | Cytochrome P450 2D6 | 1 |
| 28992413 | 10.1021/acs.jmedchem.7b00932 | Cytochrome P450 3A4 | 1 |
| 28992413 | 10.1021/acs.jmedchem.7b00932 | HepG2 | 1 |
| 28992413 | 10.1021/acs.jmedchem.7b00932 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine