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Compound Detail

CHEMBL567204

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Cc1cc(C)cc(Oc2c(CSCc3ccco3)c(C)[nH]c(=O)c2I)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL567204
Phase Preclinical
Structure Type MOL
InChI Key YZLKVEDFWLGNQP-UHFFFAOYSA-N
1
Targets
23
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

481.4
MW (Da)
5.72
ALogP
4
HBA
1
HBD
55.2
PSA (Ų)
0.46
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H20INO3S
MW 481.36
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.00

Activity Summary

IC50 16 meas. best 9.0
EC50 7 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.0 8.7714 1.0 7
Human immunodeficiency virus 1
CHEMBL378
 IC50 9.0 8.2938 1.0 16

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 1.0 nM 9.0 Antiviral activity against Human immunodeficiency virus 1 NL4.3 reverse transcri... 22081993
Human immunodeficiency virus 1 EC50 = 1.0 nM 9.0 Antiviral activity against Human immunodeficiency virus 1 NL4.3 reverse transcri... 22081993
Human immunodeficiency virus 1 EC50 = 1.0 nM 9.0 Antiviral activity against HIV1 harboring reverse transcriptase K101N mutant inf... 24581546
Human immunodeficiency virus 1 EC50 = 1.0 nM 9.0 Antiviral activity against Human immunodeficiency virus 1 NL4.3 infected in huma... 22081993
Human immunodeficiency virus 1 IC50 = 1.0 nM 9.0 Antiviral activity against HIV1 HXB2 harboring 179E mutant reverse transcriptase... 19645483
Human immunodeficiency virus 1 IC50 = 1.0 nM 9.0 Antiviral activity against HIV1 HXB2 harboring K103N mutant reverse transcriptas... 19645483
Human immunodeficiency virus 1 IC50 = 1.25 nM 8.9 Antiviral activity against HIV-1 LAI harboring wild type reverse transcriptase i... 19645483
Human immunodeficiency virus 1 IC50 = 1.25 nM 8.9 Antiviral activity against HIV1 HXB2 harboring 138K mutant reverse transcriptase... 19645483
Human immunodeficiency virus 1 IC50 = 1.25 nM 8.9 Antiviral activity against HIV1 HXB2 harboring 190S mutant reverse transcriptase... 19645483
Human immunodeficiency virus 1 IC50 = 1.58 nM 8.8 Antiviral activity against HIV1 HXB2 harboring 106A mutant reverse transcriptase... 19645483
Human immunodeficiency virus 1 EC50 = 2.0 nM 8.7 Antiviral activity against HIV1 harboring wild type reverse transcriptase infect... 24581546
Human immunodeficiency virus 1 IC50 = 3.16 nM 8.5 Antiviral activity against HIV1 HXB2 harboring 190A mutant reverse transcriptase... 19645483
Human immunodeficiency virus 1 EC50 = 4.0 nM 8.4 Antiviral activity against HIV1 harboring reverse transcriptase K101N/Y181C doub... 24581546
Human immunodeficiency virus 1 IC50 = 3.98 nM 8.4 Antiviral activity against HIV1 HXB2 harboring 101E and K103N mutant reverse tra... 19645483
Human immunodeficiency virus 1 EC50 = 5.0 nM 8.3 Antiviral activity against HIV1 harboring reverse transcriptase Y181C mutant inf... 24581546
Human immunodeficiency virus 1 IC50 = 5.0 nM 8.3 Antiviral activity against HIV1 HXB2 harboring Y181C mutant reverse transcriptas... 19645483
Human immunodeficiency virus 1 IC50 = 5.01 nM 8.3 Antiviral activity against HIV1 HXB2 harboring K103N and Y181C mutant reverse tr... 19645483
Human immunodeficiency virus 1 IC50 = 6.31 nM 8.2 Antiviral activity against HIV1 HXB2 harboring 101E mutant reverse transcriptase... 19645483
Human immunodeficiency virus 1 IC50 = 6.31 nM 8.2 Antiviral activity against HIV1 HXB2 harboring 100I mutant reverse transcriptase... 19645483
Human immunodeficiency virus 1 IC50 = 31.6 nM 7.5 Antiviral activity against HIV1 HXB2 harboring 100I and K103N mutant reverse tra... 19645483

Literature References

PubMed DOI Target Context # Activities
19645483 10.1021/jm900802y Human immunodeficiency virus 1 16
24581546 10.1016/j.bmc.2014.01.054 Human immunodeficiency virus 1 4
22081993 10.1021/jm201134m Human immunodeficiency virus 1 3
19645483 10.1021/jm900802y Unchecked 1

Data from ChEMBL 36 via Core Engine