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Compound Detail

CHEMBL4575700

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CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4575700
Phase Preclinical
Structure Type MOL
InChI Key VQPWOMHPWMPGET-JTEMBWBYSA-N
2
Targets
28
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

3013.5
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C138H214N30O43S
MW 3013.46

Activity Summary

EC50 28 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.7 8.9375 0.2 24
Envelope glycoprotein gp160
CHEMBL1293311
 EC50 8.77 8.25 1.7 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.2 nM 9.7 Antiviral activity against T20 resistant HIV1 NL4-3 harboring with V38E/N42S mut... 31513410
Human immunodeficiency virus 1 EC50 = 0.4 nM 9.4 Antiviral activity against T20 resistant HIV1 NL4-3 harboring with V38E/N42S mut... 31513410
Human immunodeficiency virus 1 EC50 = 0.5 nM 9.3 Antiviral activity against R5 tropic HIV-1 subtype-B Bal infected in human MT2 c... 31513410
Human immunodeficiency virus 1 EC50 = 0.5 nM 9.3 Antiviral activity against T2635 resistant HIV1 LAI harboring Q66R mutant infect... 31513410
Human immunodeficiency virus 1 EC50 = 0.6 nM 9.22 Antiviral activity against T20 resistant HIV1 NL4-3 harboring with V38E/N42S mut... 31513410
Human immunodeficiency virus 1 EC50 = 0.7 nM 9.15 Antiviral activity against X4 tropic HIV-1 subtype-B 3B infected in human MT2 ce... 31513410
Human immunodeficiency virus 1 EC50 = 0.7 nM 9.15 Antiviral activity against HIV1 NL4-3 infected in human MT2 cells or CEMx174 5.2... 31513410
Human immunodeficiency virus 1 EC50 = 0.8 nM 9.1 Antiviral activity against T20 resistant HIV1 NL4-3 harboring with V38E/N42T mut... 31513410
Human immunodeficiency virus 1 EC50 = 0.9 nM 9.05 Antiviral activity against X4 tropic HIV-1 subtype-B 3B infected in human MT2 ce... 31513410
Human immunodeficiency virus 1 EC50 = 0.9 nM 9.05 Antiviral activity against HIV1 NL4-3 infected in human MT2 cells or CEMx174 5.2... 31513410
Human immunodeficiency virus 1 EC50 = 0.9 nM 9.05 Antiviral activity against HIV1 NL4-3 infected in human MT2 cells or CEMx174 5.2... 31513410
Human immunodeficiency virus 1 EC50 = 1.0 nM 9.0 Antiviral activity against R5 tropic HIV-1 subtype-B Bal infected in human MT2 c... 31513410
Human immunodeficiency virus 1 EC50 = 1.3 nM 8.89 Antiviral activity against X4 tropic HIV-1 subtype-B 3B infected in human MT2 ce... 31513410
Human immunodeficiency virus 1 EC50 = 1.4 nM 8.85 Antiviral activity against T20 resistant HIV1 NL4-3 harboring with V38E/N42T mut... 31513410
Human immunodeficiency virus 1 EC50 = 1.4 nM 8.85 Antiviral activity against T20 resistant HIV1 NL4-3 harboring with V38E/N42S mut... 31513410
Human immunodeficiency virus 1 EC50 = 1.4 nM 8.85 Antiviral activity against R5 tropic HIV-1 subtype-B Bal infected in human MT2 c... 31513410
Human immunodeficiency virus 1 EC50 = 1.5 nM 8.82 Antiviral activity against T2635 resistant HIV1 LAI harboring Q66R mutant infect... 31513410
Envelope glycoprotein gp160 EC50 = 1.7 nM 8.77 Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressi... 31513410
Human immunodeficiency virus 1 EC50 = 1.8 nM 8.74 Antiviral activity against T2635 resistant HIV1 LAI harboring Q66R mutant infect... 31513410
Human immunodeficiency virus 1 EC50 = 2.2 nM 8.66 Antiviral activity against T20 resistant HIV1 NL4-3 harboring with V38E/N42T mut... 31513410

Literature References

PubMed DOI Target Context # Activities
31513410 10.1021/acs.jmedchem.9b00882 Human immunodeficiency virus 1 42
31513410 10.1021/acs.jmedchem.9b00882 Envelope glycoprotein gp160 7

Data from ChEMBL 36 via Core Engine