Compound Detail
CHEMBL1928645
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Basic Information
| ChEMBL ID | CHEMBL1928645 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSDYTNJSFLYICM-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
6
PK Parameters
9
Publications
0
Known Names
Molecular Properties
412.2
MW (Da)
4.14
ALogP
6
HBA
1
HBD
96.6
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.11
IC50 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 9.11 | 9.11 | 0.8 | 1 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | Ki | 9.0 | 8.91 | 1.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 12.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 57.0 | % | Rattus norvegicus |
| F | 57.0 | % | Rattus norvegicus |
| T1/2 | 4.0 | hr | Rattus norvegicus |
| T1/2 | 2.2 | hr | Rattus norvegicus |
| Vd | 2.0 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.77 | nM | 9.11 | Inhibition of Human immunodeficiency virus wild type reverse transcriptase by SP... | 22071300 |
| Human immunodeficiency virus type 1 reverse transcriptase | Ki | = | 1.0 | nM | 9.0 | Inhibition of Human immunodeficiency virus reverse transcriptase Y181C mutant by... | 22071300 |
| Human immunodeficiency virus type 1 reverse transcriptase | Ki | = | 1.5 | nM | 8.82 | Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by... | 22071300 |
| Unchecked | IC50 | = | 3.0 | nM | 8.52 | Inhibition of HIV wild-type reverse transcriptase by electrochemiluminescence as... | 24412110 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22071300 | 10.1016/j.bmcl.2011.10.027 | Human immunodeficiency virus | 21 |
| 22071300 | 10.1016/j.bmcl.2011.10.027 | Rattus norvegicus | 5 |
| 24412110 | 10.1016/j.bmcl.2013.12.070 | Human immunodeficiency virus | 4 |
| 22071300 | 10.1016/j.bmcl.2011.10.027 | Human immunodeficiency virus type 1 reverse transcriptase | 2 |
| 22071300 | 10.1016/j.bmcl.2011.10.027 | MT4 | 2 |
| 24412110 | 10.1016/j.bmcl.2013.12.070 | Rattus norvegicus | 2 |
| 22071300 | 10.1016/j.bmcl.2011.10.027 | Unchecked | 1 |
| 22071300 | 10.1016/j.bmcl.2011.10.027 | Plasma | 1 |
| 24412110 | 10.1016/j.bmcl.2013.12.070 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine