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Compound Detail

CHEMBL233178

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CN1C=C(C(=O)NCc2ccc(Cl)cc2)C(=O)C2C=C(CN3CCOCC3)SC21

Basic Information

ChEMBL ID CHEMBL233178
Phase Preclinical
Structure Type MOL
InChI Key RWCVKXQOEZHROS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

434.0
MW (Da)
2.26
ALogP
6
HBA
1
HBD
61.9
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24ClN3O3S
MW 433.96
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.70

Activity Summary

IC50 1 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1100.0 nM 5.96 Inhibition of human cytomegalovirus DNA polymerase 17513108

Literature References

PubMed DOI Target Context # Activities
17513108 10.1016/j.bmcl.2007.05.010 Unchecked 1

Data from ChEMBL 36 via Core Engine