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Compound Detail

CHEMBL523528

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COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2COCOC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL523528
Phase Preclinical
Structure Type MOL
InChI Key WJOVSXDCDUIEBO-LOSJGSFVSA-N
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

536.6
MW (Da)
2.41
ALogP
8
HBA
2
HBD
123.6
PSA (Ų)
0.42
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H36N2O8S
MW 536.65
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -0.29

Activity Summary

IC50 9 meas. best 8.47
Ki 2 meas. best 10.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protease
CHEMBL2366517
 Ki 10.39 10.39 0.0 1
Gag-Pol polyprotein
CHEMBL3638331
 Ki 10.39 10.39 0.0 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.47 7.2411 3.4 9

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protease Ki = 0.041 nM 10.39 Inhibition of HIV1 protease 18783203
Gag-Pol polyprotein Ki = 0.041 nM 10.39 Enzyme Inhibition Assay: Enzyme inhibitory assay utilizes a protocol described b... -
Human immunodeficiency virus 1 IC50 = 3.4 nM 8.47 Antiviral activity against HIV1 LAI in human MT2 cells assessed as inhibition of... 18783203
Human immunodeficiency virus 1 IC50 = 6.0 nM 8.22 Antiviral activity against HIV1 ERS104 with protease L63P mutation in phytohemag... 18783203
Human immunodeficiency virus 1 IC50 = 13.0 nM 7.89 Antiviral activity against multidrug-resistant HIV1/A with protease mutation in ... 18783203
Human immunodeficiency virus 1 IC50 = 64.0 nM 7.19 Antiviral activity against multidrug-resistant HIV1 with protease L10I, K14R, R4... 18783203
Human immunodeficiency virus 1 IC50 = 110.0 nM 6.96 Antiviral activity against multidrug-resistant HIV1 with protease L10I, K43T, M4... 18783203
Human immunodeficiency virus 1 IC50 = 160.0 nM 6.8 Antiviral activity against multidrug-resistant HIV1/C with protease mutation in ... 18783203
Human immunodeficiency virus 1 IC50 = 230.0 nM 6.64 Antiviral activity against multidrug-resistant HIV1 with protease L10I, K14R, L3... 18783203
Human immunodeficiency virus 1 IC50 = 300.0 nM 6.52 Antiviral activity against multidrug-resistant HIV1 with protease L10I, V11I, T1... 18783203
Human immunodeficiency virus 1 IC50 = 330.0 nM 6.48 Antiviral activity against multidrug-resistant HIV1 with protease L10I, L24I, I3... 18783203

Literature References

PubMed DOI Target Context # Activities
18783203 10.1021/jm8004543 Human immunodeficiency virus 1 9
18783203 10.1021/jm8004543 Protease 1

Data from ChEMBL 36 via Core Engine