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Compound Detail

CHEMBL233664

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CCc1c(C)[nH]c(=O)c(I)c1Oc1cc(C)cc(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL233664
Phase Preclinical
Structure Type MOL
InChI Key RGFNVBZLENOGJK-UHFFFAOYSA-N
2
Targets
30
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

383.2
MW (Da)
4.26
ALogP
2
HBA
1
HBD
42.1
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18INO2
MW 383.23
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.57

Activity Summary

IC50 30 meas. best 8.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.9 7.9696 1.2 23
MT4
CHEMBL388
 IC50 8.89 7.9686 1.3 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 LAI assessed as inhibition of viral-induced cyto... 17157017
MT4 IC50 = 1.3 nM 8.89 Anti-HIV-1 activity against LAI strain in MT-4 cells by the MTT method 14643315
Human immunodeficiency virus 1 IC50 = 1.99 nM 8.7 Antiviral activity against HIV1 HXB2 harboring 190S mutant reverse transcriptase... 19645483
Human immunodeficiency virus 1 IC50 = 1.99 nM 8.7 Antiviral activity against HIV1 HXB2 harboring 179E mutant reverse transcriptase... 19645483
MT4 IC50 = 3.0 nM 8.52 Anti-HIV-1 activity against K103N strain in MT-4 cells by the MTT method 14643315
Human immunodeficiency virus 1 IC50 = 3.16 nM 8.5 Antiviral activity against HIV1 with RT 103N mutant assessed as inhibition of vi... 17157017
Human immunodeficiency virus 1 IC50 = 3.16 nM 8.5 Antiviral activity against HIV1 HXB2 harboring K103N mutant reverse transcriptas... 19645483
Human immunodeficiency virus 1 IC50 = 3.98 nM 8.4 Antiviral activity against HIV1 HXB2 harboring 138K mutant reverse transcriptase... 19645483
Human immunodeficiency virus 1 IC50 = 5.01 nM 8.3 Antiviral activity against HIV1 HXB2 harboring 106A mutant reverse transcriptase... 19645483
MT4 IC50 = 6.0 nM 8.22 Anti-HIV-1 activity against K1001 strain was determined in MT-4 cells by the MTT... 14643315
Human immunodeficiency virus 1 IC50 = 6.31 nM 8.2 Antiviral activity against HIV1 RT 100I mutant assessed as inhibition of viral-i... 17157017
Human immunodeficiency virus 1 IC50 = 6.31 nM 8.2 Antiviral activity against HIV1 HXB2 harboring 190A mutant reverse transcriptase... 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 = 15.8 nM 7.8 Antiviral activity against HIV1 HXB2 harboring 101E and K103N mutant reverse tra... 19645483
MT4 IC50 = 20.0 nM 7.7 Anti-HIV-1 activity against Y181C strain, in MT-4 cells by the MTT method 14643315
MT4 IC50 = 20.0 nM 7.7 Anti-HIV-1 activity against K103N+K1001 strain was determined in MT-4 cells by t... 14643315
Human immunodeficiency virus 1 IC50 = 19.9 nM 7.7 Antiviral activity against HIV1 RT 181C mutant assessed as inhibition of viral-i... 17157017
Human immunodeficiency virus 1 IC50 = 19.9 nM 7.7 Antiviral activity against HIV1 RT 100I/103N mutant assessed as inhibition of vi... 17157017

Literature References

PubMed DOI Target Context # Activities
19645483 10.1021/jm900802y Human immunodeficiency virus 1 19
14643315 10.1016/j.bmcl.2003.09.045 MT4 7
17157017 10.1016/j.bmcl.2006.10.082 Human immunodeficiency virus 1 7
14643315 10.1016/j.bmcl.2003.09.045 NON-PROTEIN TARGET 1
17157017 10.1016/j.bmcl.2006.10.082 Unchecked 1
19645483 10.1021/jm900802y Unchecked 1

Data from ChEMBL 36 via Core Engine