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Compound Detail

CHEMBL415722

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CCC(c1cccc(NS(=O)(=O)c2ccc(C#N)cn2)c1)c1c(O)c2c(oc1=O)CCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL415722
Phase Preclinical
Structure Type MOL
InChI Key GDEOHSJOOBUKGL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

451.5
MW (Da)
3.44
ALogP
7
HBA
2
HBD
133.3
PSA (Ų)
0.59
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 C23H21N3O5S
MW 451.50
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.97

Activity Summary

Ki 1 meas. best 10.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 protease
CHEMBL243
 Ki 10.12 10.12 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 protease Ki = 0.075 nM 10.12 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