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Compound Detail

CHEMBL455816

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COc1ccc(CSC[C@@H](NS(C)(=O)=O)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2ccccc2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL455816
Phase Preclinical
Structure Type MOL
InChI Key DHUFMXQAHWQVFA-MLMSKLGMSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

743.0
MW (Da)
3.24
ALogP
9
HBA
4
HBD
154.1
PSA (Ų)
0.17
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H46N4O7S3
MW 742.99
Aromatic Rings 3
Heavy Atoms 50
NP-Likeness -0.26

Activity Summary

EC50 7 meas. best 9.17
IC50 1 meas. best 9.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protease
CHEMBL2366517
 IC50 9.59 9.59 0.3 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.17 7.9143 0.7 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protease IC50 = 0.26 nM 9.59 Inhibition of HIV1 protease 18426195
Human immunodeficiency virus 1 EC50 = 0.67 nM 9.17 Antiviral activity against nelfinavir-resistant HIV1 NL432 18426195
Human immunodeficiency virus 1 EC50 = 9.3 nM 8.03 Antiviral activity against HIV1 3B in human MT4 cells assessed as inhibition of ... 18426195
Human immunodeficiency virus 1 EC50 = 9.4 nM 8.03 Antiviral activity against HIV1 3B in presence of 10% fetal calf serum 18426195
Human immunodeficiency virus 1 EC50 = 16.0 nM 7.8 Antiviral activity against wild type HIV1 NL432 18426195
Human immunodeficiency virus 1 EC50 = 20.0 nM 7.7 Antiviral activity against ritonavir-resistant HIV1 NL432 18426195
Human immunodeficiency virus 1 EC50 = 23.0 nM 7.64 Antiviral activity against ritonavir and nelfinavir-resistant HIV1 NL432 18426195
Human immunodeficiency virus 1 EC50 = 94.0 nM 7.03 Antiviral activity against HIV1 3B in presence of 10% fetal calf serum and alpha... 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