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Compound Detail

CHEMBL503829

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Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](COCc2ccccc2)NS(C)(=O)=O)CSC1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL503829
Phase Preclinical
Structure Type MOL
InChI Key FVWJNNPPYIEWMC-XFBWMNOSSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

696.9
MW (Da)
2.51
ALogP
8
HBA
4
HBD
154.1
PSA (Ų)
0.19
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H44N4O7S2
MW 696.89
Aromatic Rings 3
Heavy Atoms 48
NP-Likeness -0.18

Activity Summary

EC50 7 meas. best 8.64
IC50 1 meas. best 9.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protease
CHEMBL2366517
 IC50 9.25 9.25 0.6 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.64 7.5486 2.3 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protease IC50 = 0.56 nM 9.25 Inhibition of HIV1 protease 18426195
Human immunodeficiency virus 1 EC50 = 2.3 nM 8.64 Antiviral activity against nelfinavir-resistant HIV1 NL432 18426195
Human immunodeficiency virus 1 EC50 = 20.0 nM 7.7 Antiviral activity against HIV1 3B in human MT4 cells assessed as inhibition of ... 18426195
Human immunodeficiency virus 1 EC50 = 20.0 nM 7.7 Antiviral activity against HIV1 3B in presence of 10% fetal calf serum 18426195
Human immunodeficiency virus 1 EC50 = 22.0 nM 7.66 Antiviral activity against wild type HIV1 NL432 18426195
Human immunodeficiency virus 1 EC50 = 90.0 nM 7.05 Antiviral activity against ritonavir-resistant HIV1 NL432 18426195
Human immunodeficiency virus 1 EC50 = 90.0 nM 7.05 Antiviral activity against HIV1 3B in presence of 10% fetal calf serum and alpha... 18426195
Human immunodeficiency virus 1 EC50 = 92.0 nM 7.04 Antiviral activity against ritonavir and nelfinavir-resistant HIV1 NL432 18426195

Literature References

PubMed DOI Target Context # Activities
18426195 10.1021/jm701555p Human immunodeficiency virus 1 11
18426195 10.1021/jm701555p Protease 2
18426195 10.1021/jm701555p MT4 1
18426195 10.1021/jm701555p Unchecked 1

Data from ChEMBL 36 via Core Engine