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Compound Detail

CHEMBL5199747

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Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC3CC4(CCN(S(C)(=O)=O)C4)C3)[nH]c3ccc(Cl)cc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5199747
Phase Preclinical
Structure Type MOL
InChI Key CLNOKOSPDMDAMF-UHFFFAOYSA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

550.1
MW (Da)
3.81
ALogP
5
HBA
2
HBD
116.4
PSA (Ų)
0.50
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28ClN3O5S2
MW 550.10
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.06

Activity Summary

EC50 7 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.92 6.7043 12.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 12.0 nM 7.92 Antiviral activity against wild type HIV-1 3B infected in human MT4 cells assess... 35640327
Human immunodeficiency virus 1 EC50 = 69.0 nM 7.16 Antiviral activity against HIV-1 harboring E138K mutant infected in human MT4 ce... 35640327
Human immunodeficiency virus 1 EC50 = 110.0 nM 6.96 Antiviral activity against HIV-1 harboring L100I mutant infected in human MT4 ce... 35640327
Human immunodeficiency virus 1 EC50 = 330.0 nM 6.48 Antiviral activity against HIV-1 harboring K103N mutant infected in human MT4 ce... 35640327
Human immunodeficiency virus 1 EC50 = 330.0 nM 6.48 Antiviral activity against HIV-1 harboring Y181C mutant infected in human MT4 ce... 35640327
Human immunodeficiency virus 1 EC50 = 600.0 nM 6.22 Antiviral activity against HIV-1 harboring F227L/V106A double mutant infected in... 35640327
Human immunodeficiency virus 1 EC50 = 1930.0 nM 5.71 Antiviral activity against HIV-1 harboring Y188L mutant infected in human MT4 ce... 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