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Compound Detail

CHEMBL3092874

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Cc1cc(/C=C2\SC(=S)N(Cc3ccc(C(C)(C)C)cc3)C2=O)c(C)n1-c1ccc(O)c(C(=O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3092874
Phase Preclinical
Structure Type MOL
InChI Key FMWUOBWYFWTPLM-CFRMEGHHSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

520.7
MW (Da)
6.20
ALogP
6
HBA
2
HBD
82.8
PSA (Ų)
0.31
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H28N2O4S2
MW 520.68
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.71

Activity Summary

IC50 7 meas. best 6.33
EC50 1 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 6.33 5.7367 473.0 6
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.05 6.05 900.0 1
Unchecked
CHEMBL612545
 IC50 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 473.0 nM 6.33 Antiviral activity against enfuvirtide-sensitive HIV-1 NL4-3 harboring gp41 (36G... 23673219
Human immunodeficiency virus 1 EC50 = 900.0 nM 6.05 Antiviral activity against HIV1 3B infected in human MT2 cells assessed as inhib... 23673219
Human immunodeficiency virus 1 IC50 = 1776.0 nM 5.75 Antiviral activity against enfuvirtide-resistant HIV-1 NL4-3 harboring gp41 (36G... 23673219
Human immunodeficiency virus 1 IC50 = 1963.0 nM 5.71 Antiviral activity against enfuvirtide-resistant HIV-1 NL4-3 harboring gp41 (36G... 23673219
Human immunodeficiency virus 1 IC50 = 2024.0 nM 5.69 Antiviral activity against enfuvirtide-resistant HIV-1 NL4-3 harboring gp41 (36G... 23673219
Unchecked IC50 = 2600.0 nM 5.58 Inhibition of HIV-1 gp41-mediated 6-helix bundle formation after 30 mins by sand... 23673219
Human immunodeficiency virus 1 IC50 = 2670.0 nM 5.57 Antiviral activity against enfuvirtide-resistant HIV-1 NL4-3 harboring gp41 (36G... 23673219
Human immunodeficiency virus 1 IC50 = 4252.0 nM 5.37 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