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Compound Detail

CHEMBL21188

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CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)=C(O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL21188
Phase Preclinical
Structure Type MOL
InChI Key ZNXLNNNVJQDRJX-UHFFFAOYSA-N
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

537.7
MW (Da)
5.65
ALogP
7
HBA
2
HBD
110.5
PSA (Ų)
0.33
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 C29H35N3O5S
MW 537.68
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.33

Activity Summary

IC50 3 meas. best 6.3
Ki 3 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 protease
CHEMBL243
 Ki 9.0 8.9733 1.0 3
Human immunodeficiency virus type 1 protease
CHEMBL243
 IC50 6.3 6.3 500.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 protease Ki = 1.0 nM 9.0 Compound was tested for inhibition of HIV protease triple mutant (Q7K/L33I/L63I) 8893827
Human immunodeficiency virus type 1 protease Ki = 1.0 nM 9.0 Compound was evaluated for in vitro inhibition of human immunodeficiency virus t... 9871742
Human immunodeficiency virus type 1 protease Ki = 1.2 nM 8.92 Inhibitory activity against HIV-1 protease in tandem assay. 9719600
Human immunodeficiency virus type 1 protease IC50 = 500.0 nM 6.3 Compound was tested for inhibition of HIV protease triple mutant (Q7K/L33I/L63I) 8893827
Human immunodeficiency virus type 1 protease IC50 = 500.0 nM 6.3 Inhibition of HIV-1 protease in a cell culture assay using HIV-1 IIIB infected H... 9719600
Human immunodeficiency virus type 1 protease IC50 = 500.0 nM 6.3 Compound was evaluated for in vitro inhibition of human immunodeficiency virus t... 9871742

Literature References

PubMed DOI Target Context # Activities
8893827 10.1021/jm960541s Human immunodeficiency virus type 1 protease 3
9719600 10.1021/jm9802158 Human immunodeficiency virus type 1 protease 3
9871742 10.1016/s0960-894x(98)00197-8 Human immunodeficiency virus type 1 protease 2

Data from ChEMBL 36 via Core Engine