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Compound Detail

CHEMBL190009

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O=S(=O)(/C=C/c1cc(O)c(O)c(O)c1)CS(=O)(=O)/C=C/c1cc(O)c(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL190009
Phase Preclinical
Structure Type MOL
InChI Key XNXJTMYPDIHLNJ-ZPUQHVIOSA-N
4
Targets
17
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

444.4
MW (Da)
1.35
ALogP
10
HBA
6
HBD
189.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16O10S2
MW 444.44
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.32

Activity Summary

EC50 13 meas. best 6.72
IC50 4 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.72 6.33 190.0 11
HeLa
CHEMBL399
 EC50 6.52 6.52 300.0 1
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 6.05 5.9 900.0 2
Simian immunodeficiency virus
CHEMBL613499
 EC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 190.0 nM 6.72 Antiviral activity against B clade R5 tropic HIV1 92TH014 in HeLa H1-JC.37 cells... 17307982
Human immunodeficiency virus 1 EC50 = 190.0 nM 6.72 Antiviral activity against C clade R5 tropic HIV1 98TZ013 in HeLa H1-JC.37 cells... 17307982
HeLa EC50 = 300.0 nM 6.52 Antiviral activity against human immuno deficiency virus type 1 in HeLa H1-JC.37... 15999991
Human immunodeficiency virus 1 EC50 = 330.0 nM 6.48 Antiviral activity against B clade X4 tropic HIV1 NL43 in HeLa H1-JC.37 cells by... 17307982
Human immunodeficiency virus 1 EC50 = 340.0 nM 6.47 Antiviral activity against B clade X4 R5 tropic HIV1 92HT593 in HeLa H1-JC.37 ce... 17307982
Human immunodeficiency virus 1 EC50 = 400.0 nM 6.4 Antiviral activity against B clade R5 tropic HIV1 SF162 in HeLa H1-JC.37 cells b... 17307982
Human immunodeficiency virus 1 EC50 = 410.0 nM 6.39 Antiviral activity against B clade X4 R5 tropic HIV1 89.6 in HeLa H1-JC.37 cells... 17307982
Human immunodeficiency virus 1 EC50 = 500.0 nM 6.3 Antiviral activity against E clade R5 tropic HIV1 93TH078 in HeLa H1-JC.37 cells... 17307982
Human immunodeficiency virus 1 EC50 = 530.0 nM 6.28 Antiviral activity against B clade X4 tropic HIV1 HXBc2 in HeLa H1-JC.37 cells b... 17307982
Human immunodeficiency virus 1 EC50 = 700.0 nM 6.16 Antiviral activity against A clade R5 tropic HIV1 92RW016 in HeLa H1-JC.37 cells... 17307982
Human immunodeficiency virus 1 EC50 = 850.0 nM 6.07 Antiviral activity against B clade R5 tropic HIV1 BaL in HeLa H1-JC.37 cells by ... 17307982
Human immunodeficiency virus type 1 integrase IC50 = 900.0 nM 6.05 Inhibitory concentration against integration of HIV-1 Integrase 15999991
Simian immunodeficiency virus EC50 = 1200.0 nM 5.92 Antiviral activity against R5 tropic SIV mac239 in HeLa H1-JC.37 cells by focal ... 17307982
Human immunodeficiency virus type 1 integrase IC50 = 1800.0 nM 5.75 Inhibitory concentration against 3'processing of HIV-1 Integrase 15999991
Human immunodeficiency virus 1 EC50 = 2300.0 nM 5.64 Antiviral activity against C clade R5 tropic HIV1 97ZA009 in HeLa H1-JC.37 cells... 17307982

Literature References

PubMed DOI Target Context # Activities
17307982 10.1128/aac.01001-06 Human immunodeficiency virus 1 16
15999991 10.1021/jm049171v HeLa 3
17307982 10.1128/aac.01001-06 Unchecked 3
15999991 10.1021/jm049171v Human immunodeficiency virus type 1 integrase 2
17307982 10.1128/aac.01001-06 Simian immunodeficiency virus 1
17307982 10.1128/aac.01001-06 ADMET 1

Data from ChEMBL 36 via Core Engine