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Compound Detail

CHEMBL574163

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Cc1cc(C)cc(Sc2c(Cn3ncnn3)c(C)[nH]c(=O)c2I)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL574163
Phase Preclinical
Structure Type MOL
InChI Key MHUHKXWTMABVJP-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 -1.24

Activity Summary

IC50 16 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 9.52 8.4494 0.3 16

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 0.3 nM 9.52 Antiviral activity against HIV1 HXB2 harboring 190S mutant reverse transcriptase... 19645483
Human immunodeficiency virus 1 IC50 = 0.6 nM 9.22 Antiviral activity against HIV1 HXB2 harboring 106A mutant reverse transcriptase... 19645483
Human immunodeficiency virus 1 IC50 = 0.63 nM 9.2 Antiviral activity against HIV-1 LAI harboring wild type reverse transcriptase i... 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 = 1.0 nM 9.0 Antiviral activity against HIV1 HXB2 harboring 190A mutant reverse transcriptase... 19645483
Human immunodeficiency virus 1 IC50 = 1.25 nM 8.9 Antiviral activity against HIV1 HXB2 harboring 100I mutant reverse transcriptase... 19645483
Human immunodeficiency virus 1 IC50 = 1.25 nM 8.9 Antiviral activity against HIV1 HXB2 harboring K103N mutant reverse transcriptas... 19645483
Human immunodeficiency virus 1 IC50 = 2.6 nM 8.59 Antiviral activity against HIV1 HXB2 harboring 138K mutant reverse transcriptase... 19645483
Human immunodeficiency virus 1 IC50 = 3.3 nM 8.48 Antiviral activity against HIV1 HXB2 harboring 101E mutant reverse transcriptase... 19645483
Human immunodeficiency virus 1 IC50 = 3.98 nM 8.4 Antiviral activity against HIV1 HXB2 harboring 100I and K103N mutant reverse tra... 19645483
Human immunodeficiency virus 1 IC50 = 5.0 nM 8.3 Antiviral activity against HIV1 HXB2 harboring 101E and K103N mutant reverse tra... 19645483
Human immunodeficiency virus 1 IC50 = 10.0 nM 8.0 Antiviral activity against HIV1 HXB2 harboring Y181C mutant reverse transcriptas... 19645483
Human immunodeficiency virus 1 IC50 = 31.6 nM 7.5 Antiviral activity against HIV1 HXB2 harboring Y188L mutant reverse transcriptas... 19645483
Human immunodeficiency virus 1 IC50 = 32.9 nM 7.48 Antiviral activity against HIV1 HXB2 harboring K103N and Y181C mutant reverse tr... 19645483
Human immunodeficiency virus 1 IC50 = 50.11 nM 7.3 Antiviral activity against HIV1 HXB2 harboring 227C mutant reverse transcriptase... 19645483
Human immunodeficiency virus 1 IC50 = 50.11 nM 7.3 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 16
19645483 10.1021/jm900802y Unchecked 1

Data from ChEMBL 36 via Core Engine