Compound Detail
CHEMBL57772
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Basic Information
| ChEMBL ID | CHEMBL57772 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBOHDHODCNDQPB-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
320.3
MW (Da)
5.03
ALogP
2
HBA
0
HBD
17.8
PSA (Ų)
0.52
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.22
IC50 2 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | EC50 | 5.22 | 5.22 | 6060.0 | 1 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 60.0 | nM | 7.22 | Antiviral activity against HIV1 | 19112024 |
| Human immunodeficiency virus type 1 reverse transcriptase | EC50 | = | 6060.0 | nM | 5.22 | Inhibition of HIV-1 reverse transcriptase. | 12723956 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 16000.0 | nM | 4.8 | The quantity of compound required to reduce WT Reverse transcriptase activity by... | 9435891 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9435891 | 10.1021/jm970096g | Human immunodeficiency virus type 1 reverse transcriptase | 2 |
| 9435891 | 10.1021/jm970096g | CEM-SS | 1 |
| 12723956 | 10.1021/jm020271f | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 19112024 | 10.1016/j.bmc.2008.11.075 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine