Compound Detail
CHEMBL4225408
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Basic Information
| ChEMBL ID | CHEMBL4225408 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSPYKSFHSYGOEQ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
266.6
MW (Da)
1.91
ALogP
5
HBA
3
HBD
103.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.25
Kd 1 meas. best 5.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 5.32 | 5.32 | 4800.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 4800.0 | nM | 5.32 | Binding affinity to human Avi-tagged MUS81 (246 to 551 residues)/2x8His-tagged E... | 39015284 |
| Unchecked | IC50 | = | 5600.0 | nM | 5.25 | Inhibition of human Avi-tagged MUS81 (246 to 551 residues)/2x8His-tagged EME1 (2... | 39015284 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 18000.0 | nM | 4.75 | Inhibition of HIV1 reverse transcriptase p66/p51 polymerase using PPT57 DNA/Cy5-... | 29478802 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39015284 | 10.1021/acsmedchemlett.3c00453 | Unchecked | 2 |
| 29478802 | 10.1016/j.bmc.2018.02.017 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine