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Compound Detail

CHEMBL4098771

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CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1C2CO[C@H]3OCC1C3C2)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4098771
Phase Preclinical
Structure Type MOL
InChI Key VXTSDGOABSRKIR-PBISPUSFSA-N
2
Targets
13
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

670.9
MW (Da)
4.22
ALogP
10
HBA
3
HBD
139.3
PSA (Ų)
0.24
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H42N4O7S2
MW 670.85
Aromatic Rings 3
Heavy Atoms 46
NP-Likeness -0.52

Activity Summary

IC50 12 meas. best 10.92
Ki 1 meas. best 10.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 10.92 9.6809 0.0 11
Unchecked
CHEMBL612545
 Ki 10.4 10.4 0.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 0.012 nM 10.92 Antiviral activity against indinavir-resistant HIV1 NL4-3 harboring protease L10... 28418652
Human immunodeficiency virus 1 IC50 = 0.028 nM 10.55 Antiviral activity against nelfinavir-resistant HIV1 NL4-3 harboring protease L1... 28418652
Human immunodeficiency virus 1 IC50 = 0.03 nM 10.52 Antiviral activity against saquinavir-resistant HIV1 NL4-3 harboring protease L1... 28418652
Unchecked Ki = 0.04 nM 10.4 Inhibition of HIV1 protease expressed in Escherichia coli using 2-aminobenzoyl-T... 28418652
Human immunodeficiency virus 1 IC50 = 0.057 nM 10.24 Antiviral activity against tipranavir-resistant HIV1 NL4-3 harboring protease L1... 28418652
Human immunodeficiency virus 1 IC50 = 0.17 nM 9.77 Antiviral activity against darunavir-resistant HIV1 derived from 20 passages har... 28418652
Human immunodeficiency virus 1 IC50 = 0.19 nM 9.72 Antiviral activity against atazanavir-resistant HIV1 NL4-3 harboring protease L2... 28418652
Human immunodeficiency virus 1 IC50 = 0.26 nM 9.59 Antiviral activity against HIV1 Lai infected in human MT2 cells 28418652
Human immunodeficiency virus 1 IC50 = 0.27 nM 9.57 Antiviral activity against amprenavir-resistant HIV1 NL4-3 harboring protease L1... 28418652
Human immunodeficiency virus 1 IC50 = 0.39 nM 9.41 Antiviral activity against wild type HIV1 NL4-3 infected in human MT4 cells asse... 28418652
Human immunodeficiency virus 1 IC50 = 1.8 nM 8.74 Antiviral activity against darunavir-resistant HIV1 derived from 30 passages har... 28418652
Human immunodeficiency virus 1 IC50 = 35.0 nM 7.46 Antiviral activity against darunavir-resistant HIV1 derived from 51 passages har... 28418652

Literature References

PubMed DOI Target Context # Activities
28418652 10.1021/acs.jmedchem.7b00172 Human immunodeficiency virus 1 22
28418652 10.1021/acs.jmedchem.7b00172 Unchecked 1

Data from ChEMBL 36 via Core Engine