Compound Detail
CHEMBL502297
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Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCS(N)(=O)=O)[nH]c3ccc(Cl)c(F)c23)c1
Basic Information
| ChEMBL ID | CHEMBL502297 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVAVNBUFIAMLSE-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
488.0
MW (Da)
2.43
ALogP
5
HBA
3
HBD
139.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.64
IC50 3 meas. best 4.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.64 | 8.64 | 2.3 | 1 |
| Coxsackievirus B4 CHEMBL612320 | EC50 | 5.16 | 5.16 | 7000.0 | 1 |
| Respiratory syncytial virus CHEMBL612679 | EC50 | 4.7 | 4.7 | 20000.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.44 | 4.44 | 36000.0 | 1 |
| L1210 CHEMBL386 | IC50 | 4.38 | 4.38 | 42000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 2.3 | nM | 8.64 | Antiviral activity against HIV1 3B in human CEM cells assessed as protection aga... | 19281225 |
| Coxsackievirus B4 | EC50 | = | 7000.0 | nM | 5.16 | Antiviral activity against Coxsackievirus B4 in human HeLa cells assessed as pro... | 19281225 |
| Respiratory syncytial virus | EC50 | = | 20000.0 | nM | 4.7 | Antiviral activity against RSV Long in human HeLa cells assessed as protection a... | 19281225 |
| CCRF-CEM | IC50 | = | 31000.0 | nM | 4.51 | Antiproliferative activity against human CEM cells after 3 days | 19281225 |
| ADMET | IC50 | = | 36000.0 | nM | 4.44 | Antiproliferative activity against human Molt4/C8 cells after 3 days | 19281225 |
| L1210 | IC50 | = | 42000.0 | nM | 4.38 | Antiproliferative activity against mouse L1210 cells after 2 days | 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