Compound Detail
CHEMBL4590974
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Basic Information
| ChEMBL ID | CHEMBL4590974 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTOVLVJWJFSEII-SNVBAGLBSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
423.5
MW (Da)
1.35
ALogP
11
HBA
3
HBD
145.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.79 | 5.79 | 1610.0 | 1 |
| Hepatitis B virus CHEMBL613497 | EC50 | 4.94 | 4.94 | 11600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5667 | hr | Homo sapiens |
| T1/2 | 3.5 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 1610.0 | nM | 5.79 | Antiviral activity against HIV1 infected in human PBMC assessed as inhibition of... | 27405794 |
| Hepatitis B virus | EC50 | = | 11600.0 | nM | 4.94 | Antiviral activity against HBV infected in human HepG2.2.15 cells assessed as in... | 27405794 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27405794 | 10.1021/acs.jmedchem.6b00428 | ADMET | 3 |
| 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 |
| 27405794 | 10.1021/acs.jmedchem.6b00428 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine