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Compound Detail

CHEMBL584409

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Cc1cc(C)cc(Sc2c(Cn3cnnn3)c(C)[nH]c(=O)c2I)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL584409
Phase Preclinical
Structure Type MOL
InChI Key HLOGKDCJYPEWLK-UHFFFAOYSA-N
1
Targets
16
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

453.3
MW (Da)
3.09
ALogP
6
HBA
1
HBD
76.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16IN5OS
MW 453.31
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.73

Activity Summary

IC50 16 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 9.7 8.7088 0.2 16

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 0.2 nM 9.7 Antiviral activity against HIV1 HXB2 harboring 190S mutant reverse transcriptase... 19645483
Human immunodeficiency virus 1 IC50 = 0.31 nM 9.51 Antiviral activity against HIV1 HXB2 harboring K103N mutant reverse transcriptas... 19645483
Human immunodeficiency virus 1 IC50 = 0.5 nM 9.3 Antiviral activity against HIV1 HXB2 harboring 106A mutant reverse transcriptase... 19645483
Human immunodeficiency virus 1 IC50 = 0.8 nM 9.1 Antiviral activity against HIV1 HXB2 harboring 179E mutant reverse transcriptase... 19645483
Human immunodeficiency virus 1 IC50 = 0.79 nM 9.1 Antiviral activity against HIV1 HXB2 harboring 100I mutant reverse transcriptase... 19645483
Human immunodeficiency virus 1 IC50 = 0.9 nM 9.05 Antiviral activity against HIV1 HXB2 harboring 190A mutant reverse transcriptase... 19645483
Human immunodeficiency virus 1 IC50 = 1.0 nM 9.0 Antiviral activity against HIV1 HXB2 harboring 101E and K103N mutant reverse tra... 19645483
Human immunodeficiency virus 1 IC50 = 1.1 nM 8.96 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 100I and K103N mutant reverse tra... 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 = 1.4 nM 8.85 Antiviral activity against HIV1 HXB2 harboring 101E mutant reverse transcriptase... 19645483
Human immunodeficiency virus 1 IC50 = 6.8 nM 8.17 Antiviral activity against HIV1 HXB2 harboring K103N and Y181C mutant reverse tr... 19645483
Human immunodeficiency virus 1 IC50 = 7.9 nM 8.1 Antiviral activity against HIV1 HXB2 harboring Y181C mutant reverse transcriptas... 19645483
Human immunodeficiency virus 1 IC50 = 15.8 nM 7.8 Antiviral activity against HIV1 HXB2 harboring Y188L mutant reverse transcriptas... 19645483
Human immunodeficiency virus 1 IC50 = 31.6 nM 7.5 Antiviral activity against HIV1 HXB2 harboring 227C mutant reverse transcriptase... 19645483
Human immunodeficiency virus 1 IC50 = 39.8 nM 7.4 Antiviral activity against HIV1 HXB2 harboring 227L and 106A mutant reverse tran... 19645483

Literature References

PubMed DOI Target Context # Activities
19645483 10.1021/jm900802y Human immunodeficiency virus 1 17
19645483 10.1021/jm900802y Unchecked 1

Data from ChEMBL 36 via Core Engine