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Compound Detail

CHEMBL2111768

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CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)=C(O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2111768
Phase Preclinical
Structure Type MOL
InChI Key NZPXPXAGXYTROM-SETSBSEESA-N
1
Targets
8
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

602.7
MW (Da)
7.33
ALogP
6
HBA
2
HBD
105.6
PSA (Ų)
0.24
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H33F3N2O5S
MW 602.68
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness -0.54

Activity Summary

IC50 4 meas. best 6.39
Ki 4 meas. best 10.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 protease
CHEMBL243
 Ki 10.49 10.075 0.0 4
Human immunodeficiency virus type 1 protease
CHEMBL243
 IC50 6.39 6.08 410.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 protease Ki = 0.032 nM 10.49 Tested for inhibition of HIV protease 8893827
Human immunodeficiency virus type 1 protease Ki = 0.032 nM 10.49 Inhibitory activity against HIV-1 protease in tandem assay. 9719600
Human immunodeficiency virus type 1 protease Ki = 0.22 nM 9.66 Tested for inhibition of HIV protease 8893827
Human immunodeficiency virus type 1 protease Ki = 0.22 nM 9.66 Inhibitory activity against HIV-1 protease in tandem assay. 9719600
Human immunodeficiency virus type 1 protease IC50 = 410.0 nM 6.39 Tested for inhibition of HIV protease 8893827
Human immunodeficiency virus type 1 protease IC50 = 410.0 nM 6.39 Inhibition of HIV-1 protease in a cell culture assay using HIV-1 IIIB infected H... 9719600
Human immunodeficiency virus type 1 protease IC50 = 1700.0 nM 5.77 Tested for inhibition of HIV protease 8893827
Human immunodeficiency virus type 1 protease IC50 = 1700.0 nM 5.77 Inhibition of HIV-1 protease in a cell culture assay using HIV-1 IIIB infected H... 9719600

Literature References

PubMed DOI Target Context # Activities
8893827 10.1021/jm960541s Human immunodeficiency virus type 1 protease 6
9719600 10.1021/jm9802158 Human immunodeficiency virus type 1 protease 6

Data from ChEMBL 36 via Core Engine