Compound Detail
CHEMBL472217
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Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCC(N)=O)[nH]c3ccc([N+](=O)[O-])cc23)c1
Basic Information
| ChEMBL ID | CHEMBL472217 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YWGLKPMNDYPLCU-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
2.13
ALogP
6
HBA
3
HBD
165.3
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.57
EC50 1 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.8 | 8.8 | 1.6 | 1 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 7.57 | 6.46 | 27.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 1.6 | nM | 8.8 | Antiviral activity against HIV1 3B in human CEM cells assessed as protection aga... | 19281225 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 27.0 | nM | 7.57 | Inhibition of HIV1 reverse transcriptase p66/p51 | 19281225 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 204.0 | nM | 6.69 | Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant | 19281225 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 474.0 | nM | 6.32 | Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant | 19281225 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 5534.0 | nM | 5.26 | Inhibition of HIV1 reverse transcriptase p66/p51 Y181I mutant | 19281225 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19281225 | 10.1021/jm801470b | Human immunodeficiency virus type 1 reverse transcriptase | 4 |
| 19281225 | 10.1021/jm801470b | Coxsackievirus B4 | 2 |
| 19281225 | 10.1021/jm801470b | Influenza A virus | 2 |
| 19281225 | 10.1021/jm801470b | MDCK | 2 |
| 19281225 | 10.1021/jm801470b | Influenza A virus H3N2 | 2 |
| 19281225 | 10.1021/jm801470b | Influenza B virus | 2 |
| 19281225 | 10.1021/jm801470b | Human alphaherpesvirus 1 | 2 |
| 19281225 | 10.1021/jm801470b | Vesicular stomatitis virus | 2 |
| 19281225 | 10.1021/jm801470b | ADMET | 2 |
| 19281225 | 10.1021/jm801470b | Vero | 1 |
| 19281225 | 10.1021/jm801470b | Respiratory syncytial virus | 1 |
| 19281225 | 10.1021/jm801470b | Human immunodeficiency virus 1 | 1 |
| 19281225 | 10.1021/jm801470b | Human respirovirus 3 | 1 |
| 19281225 | 10.1021/jm801470b | Mammalian orthoreovirus 1 | 1 |
| 19281225 | 10.1021/jm801470b | Sindbis virus | 1 |
| 19281225 | 10.1021/jm801470b | Punta Toro virus | 1 |
| 19281225 | 10.1021/jm801470b | Felid alphaherpesvirus 1 | 1 |
| 19281225 | 10.1021/jm801470b | HeLa | 1 |
| 19281225 | 10.1021/jm801470b | CCRF-CEM | 1 |
| 19281225 | 10.1021/jm801470b | L1210 | 1 |
Data from ChEMBL 36 via Core Engine