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Compound Detail

CHEMBL440297

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O=S(=O)(Nc1ccc2c(/C=C/c3ccc4ccccc4n3)cccc2c1)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL440297
Phase Preclinical
Structure Type MOL
InChI Key ZZHRLTHFRKTIEE-CSKARUKUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

428.4
MW (Da)
5.82
ALogP
3
HBA
1
HBD
59.1
PSA (Ų)
0.45
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H15F3N2O2S
MW 428.44
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.93

Activity Summary

IC50 1 meas. best 8.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Capsid scaffolding protein
CHEMBL3771
 IC50 8.02 8.02 9.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Capsid scaffolding protein IC50 = 9.5 nM 8.02 Inhibitory concentration against HCMV protease. 15055990

Literature References

PubMed DOI Target Context # Activities
15055990 10.1021/jm030540h Capsid scaffolding protein 1
15055990 10.1021/jm030540h Unchecked 1

Data from ChEMBL 36 via Core Engine