Compound Detail
CHEMBL4557355
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Basic Information
| ChEMBL ID | CHEMBL4557355 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KUBDIYDJOQVMEW-MRVPVSSYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
347.3
MW (Da)
0.90
ALogP
9
HBA
3
HBD
125.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 4.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.73 | 4.73 | 18600.0 | 2 |
| Hepatitis B virus CHEMBL613497 | EC50 | 4.38 | 4.38 | 41900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 18600.0 | nM | 4.73 | Antiviral activity against HIV1 infected in human PBMC assessed as inhibition of... | 27405794 |
| Human immunodeficiency virus 1 | EC50 | = | 18600.0 | nM | 4.73 | Antiviral activity against HIV1 infected in human PBMC assessed as reduction in ... | 27933889 |
| Hepatitis B virus | EC50 | = | 41900.0 | nM | 4.38 | Antiviral activity against HBV infected in human HepG2.2.15 cells assessed as in... | 27405794 |
| Hepatitis B virus | EC50 | = | 41900.0 | nM | 4.38 | Antiviral activity against HBV infected in human HepG2 assessed as reduction in ... | 27933889 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27933889 | 10.1021/acs.jmedchem.6b01292 | Unchecked | 5 |
| 27405794 | 10.1021/acs.jmedchem.6b00428 | ADMET | 2 |
| 27933889 | 10.1021/acs.jmedchem.6b01292 | ADMET | 2 |
| 27405794 | 10.1021/acs.jmedchem.6b00428 | Human immunodeficiency virus 1 | 1 |
| 27405794 | 10.1021/acs.jmedchem.6b00428 | PBMC | 1 |
| 27405794 | 10.1021/acs.jmedchem.6b00428 | Hepatitis B virus | 1 |
| 27405794 | 10.1021/acs.jmedchem.6b00428 | HepG2 2.2.15 | 1 |
| 27933889 | 10.1021/acs.jmedchem.6b01292 | Human immunodeficiency virus 1 | 1 |
| 27933889 | 10.1021/acs.jmedchem.6b01292 | Hepatitis B virus | 1 |
| 27933889 | 10.1021/acs.jmedchem.6b01292 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine