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Compound Detail

CHEMBL3092872

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COC(=O)c1ccc(CN2C(=O)/C(=C/c3cc(C)n(-c4ccc(O)c(C(=O)O)c4)c3C)SC2=S)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3092872
Phase Preclinical
Structure Type MOL
InChI Key KWKYEJXNCSTWHV-JJFYIABZSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

522.6
MW (Da)
4.69
ALogP
8
HBA
2
HBD
109.1
PSA (Ų)
0.27
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22N2O6S2
MW 522.60
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.56

Activity Summary

IC50 7 meas. best 5.78
EC50 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.82 5.82 1500.0 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 5.78 5.6083 1674.0 6
Unchecked
CHEMBL612545
 IC50 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 1500.0 nM 5.82 Antiviral activity against HIV1 3B infected in human MT2 cells assessed as inhib... 23673219
Human immunodeficiency virus 1 IC50 = 1674.0 nM 5.78 Antiviral activity against enfuvirtide-resistant HIV-1 NL4-3 harboring gp41 (36G... 23673219
Unchecked IC50 = 1800.0 nM 5.75 Inhibition of HIV-1 gp41-mediated 6-helix bundle formation after 30 mins by sand... 23673219
Human immunodeficiency virus 1 IC50 = 2007.0 nM 5.7 Antiviral activity against enfuvirtide-sensitive HIV-1 NL4-3 harboring gp41 (36G... 23673219
Human immunodeficiency virus 1 IC50 = 2204.0 nM 5.66 Antiviral activity against enfuvirtide-resistant HIV-1 NL4-3 harboring gp41 (36G... 23673219
Human immunodeficiency virus 1 IC50 = 2300.0 nM 5.64 Antiviral activity against enfuvirtide-resistant HIV-1 NL4-3 harboring gp41 (36G... 23673219
Human immunodeficiency virus 1 IC50 = 2746.0 nM 5.56 Antiviral activity against enfuvirtide-resistant HIV-1 NL4-3 harboring gp41 (36G... 23673219
Human immunodeficiency virus 1 IC50 = 4852.0 nM 5.31 Antiviral activity against enfuvirtide-resistant HIV-1 NL4-3 harboring gp41 (36G... 23673219

Literature References

PubMed DOI Target Context # Activities
23673219 10.1016/j.bmc.2013.04.046 Human immunodeficiency virus 1 7
23673219 10.1016/j.bmc.2013.04.046 Unchecked 2
23673219 10.1016/j.bmc.2013.04.046 MT2 1

Data from ChEMBL 36 via Core Engine