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Compound Detail

CHEMBL4744116

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COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C[C@H]2C3CO[C@H]4OC[C@@H]2C4C3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4744116
Phase Preclinical
Structure Type MOL
InChI Key QSYZNYLDEKVZQB-IOLZMQDASA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

586.8
MW (Da)
3.08
ALogP
7
HBA
2
HBD
114.4
PSA (Ų)
0.37
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H42N2O7S
MW 586.75
Aromatic Rings 2
Heavy Atoms 41
NP-Likeness 0.09

Activity Summary

IC50 6 meas. best 9.0
Ki 1 meas. best 10.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 protease
CHEMBL243
 Ki 10.49 10.49 0.0 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 9.0 7.59 1.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 protease Ki = 0.032 nM 10.49 Inhibition of HIV1 protease by fluorescence based assay 33062180
Human immunodeficiency virus 1 IC50 = 1.0 nM 9.0 Antiviral activity against HIV1 NL4-3 infected in human MT4 cells incubated for ... 33062180
Human immunodeficiency virus 1 IC50 = 2.9 nM 8.54 Antiviral activity against HIV1 LAI infected in human MT2 cells incubated for 7 ... 33062180
Human immunodeficiency virus 1 IC50 = 9.0 nM 8.05 Antiviral activity against ATV-resistant HIV1 infected in human MT4 cells incuba... 33062180
Human immunodeficiency virus 1 IC50 = 88.0 nM 7.06 Antiviral activity against LPV-resistant HIV1 infected in human MT4 cells incuba... 33062180
Human immunodeficiency virus 1 IC50 = 299.0 nM 6.52 Antiviral activity against DRV resistant HIV1 infected in human MT4 cells incuba... 33062180
Human immunodeficiency virus 1 IC50 = 425.0 nM 6.37 Antiviral activity against HIV1 DRVR P30 infected in human MT4 cells incubated f... 33062180

Literature References

PubMed DOI Target Context # Activities
33062180 10.1021/acsmedchemlett.9b00670 Human immunodeficiency virus 1 7
33062180 10.1021/acsmedchemlett.9b00670 Human immunodeficiency virus type 1 protease 1

Data from ChEMBL 36 via Core Engine