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Compound Detail

CHEMBL230484

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COc1ccc(CSC[C@@H](NC(C)=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 CHEMBL230484
Phase Preclinical
Structure Type MOL
InChI Key NSQYSRGSMDKYQP-ISSPZXTRSA-N
3
Targets
14
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

706.9
MW (Da)
3.83
ALogP
8
HBA
4
HBD
137.1
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 C37H46N4O6S2
MW 706.93
Aromatic Rings 3
Heavy Atoms 49
NP-Likeness -0.06

Activity Summary

EC50 12 meas. best 8.62
IC50 2 meas. best 9.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protease
CHEMBL2366517
 IC50 9.74 9.74 0.2 1
Unchecked
CHEMBL612545
 IC50 9.74 9.74 0.2 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.62 7.8917 2.4 12

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.18 nM 9.74 Inhibition of HIV protease 17537628
Protease IC50 = 0.18 nM 9.74 Inhibition of HIV1 protease 18426195
Human immunodeficiency virus 1 EC50 = 2.4 nM 8.62 Antiviral activity against nelfinavir-resistant HIV1 NL432 17537628
Human immunodeficiency virus 1 EC50 = 2.4 nM 8.62 Antiviral activity against nelfinavir-resistant HIV1 NL432 18426195
Human immunodeficiency virus 1 EC50 = 13.0 nM 7.89 Antiviral activity against HIV1 3B in MT4 cells by MTT assay 17537628
Human immunodeficiency virus 1 EC50 = 13.0 nM 7.89 Antiviral activity against HIV1 3B in human MT4 cells assessed as inhibition of ... 18426195
Human immunodeficiency virus 1 EC50 = 13.0 nM 7.89 Antiviral activity against HIV1 3B in presence of 10% fetal calf serum 18426195
Human immunodeficiency virus 1 EC50 = 14.0 nM 7.85 Antiviral activity against ritonavir and nelfinavir-resistant HIV1 NL432 17537628
Human immunodeficiency virus 1 EC50 = 14.0 nM 7.85 Antiviral activity against ritonavir and nelfinavir-resistant HIV1 NL432 18426195
Human immunodeficiency virus 1 EC50 = 17.0 nM 7.77 Antiviral activity against HIV1 NL432 17537628
Human immunodeficiency virus 1 EC50 = 17.0 nM 7.77 Antiviral activity against wild type HIV1 NL432 18426195
Human immunodeficiency virus 1 EC50 = 18.0 nM 7.75 Antiviral activity against ritonavir-resistant HIV1 NL432 17537628
Human immunodeficiency virus 1 EC50 = 18.0 nM 7.75 Antiviral activity against ritonavir-resistant HIV1 NL432 18426195
Human immunodeficiency virus 1 EC50 = 89.0 nM 7.05 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
17537628 10.1016/j.bmcl.2007.05.039 Human immunodeficiency virus 1 5
17537628 10.1016/j.bmcl.2007.05.039 Unchecked 3
18426195 10.1021/jm701555p Protease 2
17537628 10.1016/j.bmcl.2007.05.039 MT4 1
18426195 10.1021/jm701555p MT4 1
18426195 10.1021/jm701555p Unchecked 1

Data from ChEMBL 36 via Core Engine