Compound Detail
CHEMBL5204500
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Basic Information
| ChEMBL ID | CHEMBL5204500 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MZMRJEOICJOYBX-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
367.4
MW (Da)
4.25
ALogP
4
HBA
1
HBD
69.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.58
IC50 1 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.58 | 5.3225 | 2610.0 | 4 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 5.22 | 5.22 | 5992.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 2610.0 | nM | 5.58 | Antiviral activity against NNRTI resistant wild type HIV-1 infected in human MT4... | 35679690 |
| Human immunodeficiency virus 1 | EC50 | = | 3340.0 | nM | 5.48 | Antiviral activity against drug-resistant HIV-1 E138K mutant infected in human M... | 35679690 |
| Human immunodeficiency virus 1 | EC50 | = | 5920.0 | nM | 5.23 | Antiviral activity against drug-resistant HIV-1 L100I mutant infected in human M... | 35679690 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 5992.0 | nM | 5.22 | Inhibition of recombinant wild-type p66/p51 HIV-1 reverse transcriptase incubate... | 35679690 |
| Human immunodeficiency virus 1 | EC50 | = | 10100.0 | nM | 5.0 | Antiviral activity against drug-resistant HIV-1 Y181C mutant infected in human M... | 35679690 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35679690 | 10.1016/j.ejmech.2022.114512 | Human immunodeficiency virus 1 | 6 |
| 35679690 | 10.1016/j.ejmech.2022.114512 | Unchecked | 5 |
| 35679690 | 10.1016/j.ejmech.2022.114512 | MT4 | 1 |
| 35679690 | 10.1016/j.ejmech.2022.114512 | ADMET | 1 |
| 35679690 | 10.1016/j.ejmech.2022.114512 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine