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Compound Detail

CHEMBL428607

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

Basic Information

ChEMBL ID CHEMBL428607
Phase Preclinical
Structure Type BOTH
InChI Key CNAHTJHEMRAQHK-IUCKCMELSA-N
2
Targets
19
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

4415.9
MW (Da)

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C193H305N57O62
MW 4415.90

Activity Summary

IC50 19 meas. best 9.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 9.28 8.7794 0.5 17
Envelope glycoprotein gp160
CHEMBL3520
 IC50 9.08 8.125 0.8 2

Pharmacokinetic Data

Parameter Value Units Species
CL 0.7167 mL.min-1.kg-1 Macaca fascicularis
T1/2 16.3 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 0.52 nM 9.28 Antiviral activity against wild type HIV1 NL4-3 infected in human TZM-bl cells a... 26256053
Human immunodeficiency virus 1 IC50 = 0.68 nM 9.17 Antiviral activity against HIV-1 ZM214M.15 pseudovirus infected in human TZM-bl ... 26256053
Human immunodeficiency virus 1 IC50 = 0.8 nM 9.1 Antiviral activity against ENF-resistant HIV1 NL4-3 harboring gp41 N-terminal he... 26256053
Envelope glycoprotein gp160 IC50 = 0.84 nM 9.08 Inhibition of HIV-1 HXB2 gp41 N-terminal heptad repeat-mediated fusion between i... 26256053
Human immunodeficiency virus 1 IC50 = 1.1 nM 8.96 Antiviral activity against wild type HIV1 NL4-3 infected in human TZM-bl cells a... 26256053
Human immunodeficiency virus 1 IC50 = 1.15 nM 8.94 Antiviral activity against HIV1 NL4-3 pseudovirus infected in human TZM-bl cells... 26256053
Human immunodeficiency virus 1 IC50 = 1.2 nM 8.92 Antiviral activity against ENF-resistant HIV1 NL4-3 harboring gp41 N-terminal he... 26256053
Human immunodeficiency virus 1 IC50 = 1.3 nM 8.89 Antiviral activity against ENF-resistant HIV1 NL4-3 harboring gp41 N-terminal he... 26256053
Human immunodeficiency virus 1 IC50 = 1.32 nM 8.88 Antiviral activity against wild type HIV-1 26256053
Human immunodeficiency virus 1 IC50 = 1.4 nM 8.85 Antiviral activity against ENF-resistant HIV1 NL4-3 harboring gp41 N-terminal he... 26256053
Human immunodeficiency virus 1 IC50 = 1.7 nM 8.77 Antiviral activity against ENF-resistant HIV1 NL4-3 harboring gp41 N-terminal he... 26256053
Human immunodeficiency virus 1 IC50 = 1.7 nM 8.77 Antiviral activity against ENF-resistant HIV1 NL4-3 harboring gp41 N-terminal he... 26256053
Human immunodeficiency virus 1 IC50 = 1.8 nM 8.74 Antiviral activity against ENF-resistant HIV1 NL4-3 harboring gp41 N-terminal he... 26256053
Human immunodeficiency virus 1 IC50 = 1.8 nM 8.74 Antiviral activity against ENF-resistant HIV1 NL4-3 harboring gp41 N-terminal he... 26256053
Human immunodeficiency virus 1 IC50 = 2.1 nM 8.68 Antiviral activity against ENF-resistant HIV1 NL4-3 harboring gp41 N-terminal he... 26256053
Human immunodeficiency virus 1 IC50 = 2.64 nM 8.58 Antiviral activity against HIV-1 SC42261.8 pseudovirus infected in human TZM-bl ... 26256053
Human immunodeficiency virus 1 IC50 = 8.36 nM 8.08 Antiviral activity against HIV-1 pseudovirus harboring Q66R/N126K double mutant 26256053
Human immunodeficiency virus 1 IC50 = 12.5 nM 7.9 Antiviral activity against HIV-1 SF162 pseudovirus infected in human TZM-bl cell... 26256053
Envelope glycoprotein gp160 IC50 = 67.5 nM 7.17 Binding affinity to HIV-1 HXB2 gp41 N-terminal heptad repeat assessed as inhibit... 26256053

Literature References

PubMed DOI Target Context # Activities
26256053 10.1021/acs.jmedchem.5b00109 Human immunodeficiency virus 1 26
26256053 10.1021/acs.jmedchem.5b00109 Envelope glycoprotein gp160 11
17640899 10.1073/pnas.0701478104 Human immunodeficiency virus 1 5
17640899 10.1073/pnas.0701478104 Cynomolgus monkey 2
17640899 10.1073/pnas.0701478104 Unchecked 1
26256053 10.1021/acs.jmedchem.5b00109 No relevant target 1
26256053 10.1021/acs.jmedchem.5b00109 Serum 1

Data from ChEMBL 36 via Core Engine