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Compound Detail

CHEMBL132739

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CCC(c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c(O)c2c(oc1=O)CCCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL132739
Phase Preclinical
Structure Type MOL
InChI Key MZBJXKMJVLOTIB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

478.6
MW (Da)
4.83
ALogP
6
HBA
2
HBD
120.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26N2O5S
MW 478.57
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.85

Activity Summary

Ki 1 meas. best 10.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 protease
CHEMBL243
 Ki 10.74 10.74 0.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 protease Ki = 0.018 nM 10.74 Binding affinity towards HIV protease was determined 8831779

Literature References

PubMed DOI Target Context # Activities
8831779 10.1021/jm960296c Human immunodeficiency virus type 1 protease 1
8831779 10.1021/jm960296c H9 1

Data from ChEMBL 36 via Core Engine