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Compound Detail

CHEMBL5205695

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Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC3CC4(CCN(Cc5n[nH]c(=O)n5C)CC4)C3)[nH]c3ccc(Cl)cc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5205695
Phase Preclinical
Structure Type MOL
InChI Key HXZOKFCKBSVMGD-UHFFFAOYSA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

597.1
MW (Da)
3.87
ALogP
7
HBA
3
HBD
132.9
PSA (Ų)
0.31
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H33ClN6O4S
MW 597.14
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.18

Activity Summary

EC50 7 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.66 6.3157 22.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 22.0 nM 7.66 Antiviral activity against wild type HIV-1 3B infected in human MT4 cells assess... 35640327
Human immunodeficiency virus 1 EC50 = 170.0 nM 6.77 Antiviral activity against HIV-1 harboring E138K mutant infected in human MT4 ce... 35640327
Human immunodeficiency virus 1 EC50 = 270.0 nM 6.57 Antiviral activity against HIV-1 harboring L100I mutant infected in human MT4 ce... 35640327
Human immunodeficiency virus 1 EC50 = 570.0 nM 6.24 Antiviral activity against HIV-1 harboring K103N mutant infected in human MT4 ce... 35640327
Human immunodeficiency virus 1 EC50 = 940.0 nM 6.03 Antiviral activity against HIV-1 harboring Y181C mutant infected in human MT4 ce... 35640327
Human immunodeficiency virus 1 EC50 = 1420.0 nM 5.85 Antiviral activity against HIV-1 harboring F227L/V106A double mutant infected in... 35640327
Human immunodeficiency virus 1 EC50 = 8070.0 nM 5.09 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