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Compound Detail

CHEMBL177776

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CC(C)(C)c1ccc(C(=O)CC(=O)C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL177776
Phase Preclinical
Structure Type MOL
InChI Key NKKMKTGZKJBJKI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

248.3
MW (Da)
2.21
ALogP
3
HBA
1
HBD
71.4
PSA (Ų)
0.50
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 C14H16O4
MW 248.28
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.27

Activity Summary

IC50 1 meas. best 4.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus IC50 = 50000.0 nM 4.3 Antiviral activity against Hepatitis C virus 19112024

Literature References

PubMed DOI Target Context # Activities
14695815 10.1021/jm0342109 RNA-directed RNA polymerase 1
19112024 10.1016/j.bmc.2008.11.075 Hepatitis C virus 1

Data from ChEMBL 36 via Core Engine