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Compound Detail

CHEMBL85059

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

Basic Information

ChEMBL ID CHEMBL85059
Phase Preclinical
Structure Type MOL
InChI Key GXWODWMYKXULHQ-UHFFFAOYSA-N
6
Targets
45
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

362.8
MW (Da)
3.37
ALogP
3
HBA
2
HBD
93.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15ClN2O3S
MW 362.84
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.03

Activity Summary

EC50 34 meas. best 8.96
IC50 11 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 9.52 7.7513 0.3 8
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.96 7.5 1.1 29
C8166
CHEMBL614533
 EC50 8.7 7.3775 2.0 4
MT4
CHEMBL388
 EC50 8.4 8.4 4.0 1
Human immunodeficiency virus type 1 protease
CHEMBL243
 IC50 6.89 6.89 130.0 1
ADMET
CHEMBL612558
 IC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 0.3 nM 9.52 Inhibition of HIV1 reverse transcriptase p66/p51 19281225
Human immunodeficiency virus 1 EC50 = 1.1 nM 8.96 Antiviral activity against HIV1 3B in human CEM cells assessed as protection aga... 19281225
C8166 EC50 = 2.0 nM 8.7 Anti-HIV activity to reduce the amount of p24 in WT IIIB infected C8166 cells 12773052
Human immunodeficiency virus 1 EC50 = 2.6 nM 8.59 Antiviral activity against wild type HIV1 3B infected in human MT4 cells assesse... 28659246
Human immunodeficiency virus 1 EC50 = 2.8 nM 8.55 Antiviral activity against HIV1 3B infected in human MT4 cells cells assessed as... 34890994
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 3.0 nM 8.52 Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant 19281225
Human immunodeficiency virus 1 EC50 = 4.0 nM 8.4 Anti-HIV activity protecting MT-4 cells from HIV-1 induced cytopathogenicity 12773052
Human immunodeficiency virus 1 EC50 = 4.0 nM 8.4 Inhibition of HIV-1 (IIIB) induced cytopathicity in MT-4 cells. 15239667
MT4 EC50 = 4.0 nM 8.4 Protection of infected MT-4 cells from wtIIIB-HIV-1-induced cytopathogenicity 15634015
Human immunodeficiency virus 1 EC50 = 4.0 nM 8.4 Antiviral activity against HIV1 16722636
Human immunodeficiency virus 1 EC50 = 4.1 nM 8.39 Antiviral activity against HIV-1 3B infected in human MT4 cells assessed as redu... 31434039
Human immunodeficiency virus 1 EC50 = 4.1 nM 8.39 Antiviral activity against wild type HIV-1 3B infected in human MT4 cells assess... 35640327
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 4.8 nM 8.32 Inhibition of HIV1 reverse transcriptase assessed as inhibition of biotin-dUTP i... 34890994
Human immunodeficiency virus 1 EC50 = 9.6 nM 8.02 Antiviral activity against drug resistant HIV-1 harboring reverse transcriptase ... 31434039
Human immunodeficiency virus 1 EC50 = 10.0 nM 8.0 Antiviral activity against HIV1 with RT E138K mutant infected in human MT4 cells... 34890994
Human immunodeficiency virus 1 EC50 = 10.0 nM 8.0 Antiviral activity against HIV1 with RT L100I mutant infected in human MT4 cells... 34890994
Human immunodeficiency virus 1 EC50 = 15.0 nM 7.82 Antiviral activity against HIV-1 harboring L100I mutant infected in human MT4 ce... 35640327
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 15.0 nM 7.82 Inhibition of wild type HIV-1 reverse transcriptase assessed as reduction of bio... 35640327
Human immunodeficiency virus 1 EC50 = 17.0 nM 7.77 Antiviral activity against HIV-1 harboring K103N mutant infected in human MT4 ce... 35640327
Human immunodeficiency virus 1 EC50 = 17.0 nM 7.77 Antiviral activity against drug resistant HIV-1 harboring reverse transcriptase ... 31434039

Literature References

PubMed DOI Target Context # Activities
34890994 10.1016/j.bmc.2021.116531 Human immunodeficiency virus 1 15
35640327 10.1016/j.ejmech.2022.114471 Human immunodeficiency virus 1 8
31434039 10.1016/j.ejmech.2019.111619 Human immunodeficiency virus 1 8
12773052 10.1021/jm0211063 C8166 4
15239667 10.1021/jm031147e Human immunodeficiency virus 1 4
19281225 10.1021/jm801470b Human immunodeficiency virus type 1 reverse transcriptase 4
34890994 10.1016/j.bmc.2021.116531 No relevant target 3
19281225 10.1021/jm801470b Coxsackievirus B4 2
19281225 10.1021/jm801470b Influenza B virus 2
19281225 10.1021/jm801470b Vesicular stomatitis virus 2
19281225 10.1021/jm801470b Human alphaherpesvirus 1 2
31434039 10.1016/j.ejmech.2019.111619 Unchecked 2
19281225 10.1021/jm801470b MDCK 2
19281225 10.1021/jm801470b ADMET 2
19281225 10.1021/jm801470b Influenza A virus H3N2 2
34890994 10.1016/j.bmc.2021.116531 ADMET 2
19281225 10.1021/jm801470b Influenza A virus 2
12773052 10.1021/jm0211063 Human immunodeficiency virus type 1 reverse transcriptase 2
12773052 10.1021/jm0211063 Human immunodeficiency virus 1 2
19281225 10.1021/jm801470b Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine