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Compound Detail

CHEMBL567837

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COCCSCc1c(C)[nH]c(=O)c(I)c1Oc1cc(C)cc(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL567837
Phase Preclinical
Structure Type MOL
InChI Key BZEVYDAGVXARBW-UHFFFAOYSA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

459.4
MW (Da)
4.58
ALogP
4
HBA
1
HBD
51.3
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22INO3S
MW 459.35
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.00

Activity Summary

IC50 7 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.8 7.7857 1.6 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 1.58 nM 8.8 Antiviral activity against HIV1 HXB2 harboring K103N mutant reverse transcriptas... 19645483
Human immunodeficiency virus 1 IC50 = 1.99 nM 8.7 Antiviral activity against HIV-1 LAI harboring wild type reverse transcriptase i... 19645483
Human immunodeficiency virus 1 IC50 = 7.94 nM 8.1 Antiviral activity against HIV1 HXB2 harboring Y181C mutant reverse transcriptas... 19645483
Human immunodeficiency virus 1 IC50 = 10.0 nM 8.0 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 Y188L mutant reverse transcriptas... 19645483
Human immunodeficiency virus 1 IC50 = 199.0 nM 6.7 Antiviral activity against HIV1 HXB2 harboring 227C mutant reverse transcriptase... 19645483
Human immunodeficiency virus 1 IC50 = 199.0 nM 6.7 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 7
19645483 10.1021/jm900802y Unchecked 1

Data from ChEMBL 36 via Core Engine