Compound Detail
CHEMBL579031
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Basic Information
| ChEMBL ID | CHEMBL579031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LEIYXLSSQXYLEO-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
9
PK Parameters
8
Publications
0
Known Names
Molecular Properties
285.4
MW (Da)
2.66
ALogP
5
HBA
1
HBD
71.1
PSA (Ų)
0.89
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.46 | 6.46 | 350.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 100.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 100.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Fu | 0.8 | - | Homo sapiens |
| Fu | 0.8 | - | Homo sapiens |
| T1/2 | 0.45 | hr | Homo sapiens |
| T1/2 | 0.45 | hr | Homo sapiens |
| T1/2 | 0.1 | hr | Rattus norvegicus |
| T1/2 | 0.1 | hr | Rattus norvegicus |
| Vd | 1.3 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 350.0 | nM | 6.46 | Inhibition of wild type HIV reverse transcriptase in presence of poly(rA) 300 te... | 19717303 |
| Unchecked | IC50 | = | 350.0 | nM | 6.46 | Inhibition of HIV reverse transcriptase | 19748778 |
| Unchecked | IC50 | = | 350.0 | nM | 6.46 | Inhibition of HIV RT | 20804202 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19717303 | 10.1016/j.bmcl.2009.08.043 | Unchecked | 11 |
| 19748778 | 10.1016/j.bmcl.2009.08.080 | Unchecked | 11 |
| 19748778 | 10.1016/j.bmcl.2009.08.080 | Rattus norvegicus | 3 |
| 19717303 | 10.1016/j.bmcl.2009.08.043 | Liver microsomes | 2 |
| 19748778 | 10.1016/j.bmcl.2009.08.080 | Liver microsomes | 2 |
| 20804202 | 10.1021/jm100762r | Rattus norvegicus | 2 |
| 19748778 | 10.1016/j.bmcl.2009.08.080 | No relevant target | 1 |
| 20804202 | 10.1021/jm100762r | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine