Compound Detail
CHEMBL5171297
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Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC3CC4(CCN(S(C)(=O)=O)CC4)C3)[nH]c3ccc(Cl)cc23)c1
Basic Information
| ChEMBL ID | CHEMBL5171297 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UXGPIGMILUTLKC-UHFFFAOYSA-N |
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
564.1
MW (Da)
4.20
ALogP
5
HBA
2
HBD
116.4
PSA (Ų)
0.48
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.68 | 6.59 | 21.0 | 6 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 21.0 | nM | 7.68 | Antiviral activity against wild type HIV-1 3B infected in human MT4 cells assess... | 35640327 |
| Human immunodeficiency virus 1 | EC50 | = | 100.0 | nM | 7.0 | Antiviral activity against HIV-1 harboring E138K mutant infected in human MT4 ce... | 35640327 |
| Human immunodeficiency virus 1 | EC50 | = | 250.0 | nM | 6.6 | Antiviral activity against HIV-1 harboring L100I mutant infected in human MT4 ce... | 35640327 |
| Human immunodeficiency virus 1 | EC50 | = | 440.0 | nM | 6.36 | Antiviral activity against HIV-1 harboring K103N mutant infected in human MT4 ce... | 35640327 |
| Human immunodeficiency virus 1 | EC50 | = | 970.0 | nM | 6.01 | Antiviral activity against HIV-1 harboring Y181C mutant infected in human MT4 ce... | 35640327 |
| Human immunodeficiency virus 1 | EC50 | = | 1290.0 | nM | 5.89 | Antiviral activity against HIV-1 harboring F227L/V106A double mutant infected in... | 35640327 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35640327 | 10.1016/j.ejmech.2022.114471 | Human immunodeficiency virus 1 | 8 |
| 35640327 | 10.1016/j.ejmech.2022.114471 | MT4 | 1 |
| 35640327 | 10.1016/j.ejmech.2022.114471 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine