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Compound Detail

CHEMBL568526

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Cc1cc(C)cc(Oc2c(Cn3ccnc3)c(C)[nH]c(=O)c2I)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL568526
Phase Preclinical
Structure Type MOL
InChI Key QOOCEAKSHUQHIO-UHFFFAOYSA-N
1
Targets
14
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

435.3
MW (Da)
3.94
ALogP
4
HBA
1
HBD
59.9
PSA (Ų)
0.63
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 C18H18IN3O2
MW 435.27
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.03

Activity Summary

IC50 14 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.7 8.0557 2.0 14

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 = 2.2 nM 8.66 Antiviral activity against HIV1 HXB2 harboring 190S mutant reverse transcriptase... 19645483
Human immunodeficiency virus 1 IC50 = 2.51 nM 8.6 Antiviral activity against HIV1 HXB2 harboring K103N mutant reverse transcriptas... 19645483
Human immunodeficiency virus 1 IC50 = 3.7 nM 8.43 Antiviral activity against HIV1 HXB2 harboring 106A mutant reverse transcriptase... 19645483
Human immunodeficiency virus 1 IC50 = 5.1 nM 8.29 Antiviral activity against HIV1 HXB2 harboring 179E 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 = 8.0 nM 8.1 Antiviral activity against HIV1 HXB2 harboring 190A mutant reverse transcriptase... 19645483
Human immunodeficiency virus 1 IC50 = 9.2 nM 8.04 Antiviral activity against HIV1 HXB2 harboring 101E mutant reverse transcriptase... 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 = 11.2 nM 7.95 Antiviral activity against HIV1 HXB2 harboring 138K mutant reverse transcriptase... 19645483
Human immunodeficiency virus 1 IC50 = 23.7 nM 7.62 Antiviral activity against HIV1 HXB2 harboring 100I and K103N mutant reverse tra... 19645483
Human immunodeficiency virus 1 IC50 = 28.6 nM 7.54 Antiviral activity against HIV1 HXB2 harboring 101E and K103N mutant reverse tra... 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 = 71.2 nM 7.15 Antiviral activity against HIV1 HXB2 harboring K103N and Y181C mutant reverse tr... 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