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Compound Detail

CHEMBL299924

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O=S(=O)(Nc1ccc2c(/C=C/c3ccccn3)cccc2c1)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL299924
Phase Preclinical
Structure Type MOL
InChI Key JINQBCDTTJDLNP-BQYQJAHWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
4.67
ALogP
3
HBA
1
HBD
59.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13F3N2O2S
MW 378.38
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.17

Activity Summary

IC50 1 meas. best 7.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Capsid scaffolding protein
CHEMBL3771
 IC50 7.18 7.18 66.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Capsid scaffolding protein IC50 = 66.0 nM 7.18 Inhibitory concentration against HCMV protease. 15055990

Literature References

PubMed DOI Target Context # Activities
15055990 10.1021/jm030540h Unchecked 2
15055990 10.1021/jm030540h Capsid scaffolding protein 1

Data from ChEMBL 36 via Core Engine