Compound Detail
CHEMBL4861514
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Basic Information
| ChEMBL ID | CHEMBL4861514 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BRKORYRRMKMZLK-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
381.4
MW (Da)
4.02
ALogP
8
HBA
1
HBD
111.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 8.15
IC50 1 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.15 | 7.088 | 7.0 | 5 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 7.0 | nM | 8.15 | Antiviral activity against HIV1 3B infected in human MT4 cells assessed as prote... | 34496571 |
| Human immunodeficiency virus 1 | EC50 | = | 11.9 | nM | 7.92 | Antiviral activity against HIV1 harboring reverse transcriptase K103N mutant inf... | 34496571 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 14.0 | nM | 7.85 | Inhibition of wild type HIV1 p66/p51 reverse transcriptase using poly(rA) as tem... | 34496571 |
| Human immunodeficiency virus 1 | EC50 | = | 171.0 | nM | 6.77 | Antiviral activity against HIV1 harboring reverse transcriptase Y181C mutant inf... | 34496571 |
| Human immunodeficiency virus 1 | EC50 | = | 204.0 | nM | 6.69 | Antiviral activity against HIV1 harboring reverse transcriptase L100I mutant inf... | 34496571 |
| Human immunodeficiency virus 1 | EC50 | = | 1221.0 | nM | 5.91 | Antiviral activity against HIV1 RES056 infected in human MT4 cells assessed as p... | 34496571 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34496571 | 10.1021/acs.jmedchem.1c00987 | Human immunodeficiency virus 1 | 8 |
| 34496571 | 10.1021/acs.jmedchem.1c00987 | ADMET | 2 |
| 34496571 | 10.1021/acs.jmedchem.1c00987 | MT4 | 1 |
| 34496571 | 10.1021/acs.jmedchem.1c00987 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 34496571 | 10.1021/acs.jmedchem.1c00987 | Human immunodeficiency virus 2 | 1 |
Data from ChEMBL 36 via Core Engine