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Compound Detail

CHEMBL84217

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Cc1ccc(S(=O)(=O)c2c(C(N)=O)[nH]c3ccc(Cl)cc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL84217
Phase Preclinical
Structure Type MOL
InChI Key ISDVLXGUCZEBAA-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

348.8
MW (Da)
3.06
ALogP
3
HBA
2
HBD
93.0
PSA (Ų)
0.76
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 C16H13ClN2O3S
MW 348.81
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.24

Activity Summary

EC50 6 meas. best 8.52
IC50 3 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.52 8.52 3.0 2
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.52 8.52 3.0 1
MT4
CHEMBL388
 EC50 8.52 8.11 3.0 2
C8166
CHEMBL614533
 EC50 8.0 6.015 10.0 2
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.14 7.14 72.0 1
Human immunodeficiency virus type 1 protease
CHEMBL243
 IC50 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 3.0 nM 8.52 Anti-HIV activity protecting MT-4 cells from HIV-1 induced cytopathogenicity 12773052
MT4 EC50 = 3.0 nM 8.52 Protection of infected MT-4 cells from wtIIIB-HIV-1-induced cytopathogenicity 15634015
Human immunodeficiency virus 1 EC50 = 3.0 nM 8.52 Antiviral activity against HIV1 16722636
Human immunodeficiency virus 1 IC50 = 3.0 nM 8.52 Antiviral activity against HIV1 19112024
C8166 EC50 = 10.0 nM 8.0 Anti-HIV activity to reduce the amount of p24 in WT IIIB infected C8166 cells 12773052
MT4 EC50 = 20.0 nM 7.7 Anti-HIV activity to protect MT-4 cells from HIV-1 induced cytopathogenicity by ... 12773052
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 72.0 nM 7.14 Activity to inhibit HIV-1 Reverse transcriptase activity in WT IIIB 12773052
Human immunodeficiency virus type 1 protease IC50 = 110.0 nM 6.96 Activity to inhibit mutant HIV-1 rRT activity in Y181C 12773052
C8166 EC50 = 93000.0 nM 4.03 Anti-HIV activity to reduce the amount of p24 in C8166 cells infected with efavi... 12773052

Literature References

PubMed DOI Target Context # Activities
12773052 10.1021/jm0211063 C8166 3
12773052 10.1021/jm0211063 MT4 2
12773052 10.1021/jm0211063 Human immunodeficiency virus 1 2
12773052 10.1021/jm0211063 Human immunodeficiency virus type 1 reverse transcriptase 2
12773052 10.1021/jm0211063 Human immunodeficiency virus type 1 protease 1
15634015 10.1021/jm040854k MT4 1
16722636 10.1021/jm0512490 Human immunodeficiency virus 1 1
19112024 10.1016/j.bmc.2008.11.075 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine