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Compound Detail

CHEMBL449836

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CC(=O)N[C@H](COCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL449836
Phase Preclinical
Structure Type MOL
InChI Key SBCMIWALEXCSHU-MLMSKLGMSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

660.8
MW (Da)
3.10
ALogP
7
HBA
4
HBD
137.1
PSA (Ų)
0.21
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H44N4O6S
MW 660.84
Aromatic Rings 3
Heavy Atoms 47
NP-Likeness 0.01

Activity Summary

EC50 7 meas. best 8.19
IC50 1 meas. best 9.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protease
CHEMBL2366517
 IC50 9.41 9.41 0.4 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.19 7.4629 6.5 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protease IC50 = 0.39 nM 9.41 Inhibition of HIV1 protease 18426195
Human immunodeficiency virus 1 EC50 = 6.5 nM 8.19 Antiviral activity against nelfinavir-resistant HIV1 NL432 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 = 21.0 nM 7.68 Antiviral activity against HIV1 3B in human MT4 cells assessed as inhibition of ... 18426195
Human immunodeficiency virus 1 EC50 = 23.0 nM 7.64 Antiviral activity against wild type HIV1 NL432 18426195
Human immunodeficiency virus 1 EC50 = 44.0 nM 7.36 Antiviral activity against ritonavir and nelfinavir-resistant HIV1 NL432 18426195
Human immunodeficiency virus 1 EC50 = 77.0 nM 7.11 Antiviral activity against ritonavir-resistant HIV1 NL432 18426195
Human immunodeficiency virus 1 EC50 = 278.0 nM 6.56 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