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Compound Detail

CHEMBL492294

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CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2cccc(Cl)c2C)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL492294
Phase Preclinical
Structure Type MOL
InChI Key UAHKSRRXJNYYCS-UNOMPAQXSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

420.9
MW (Da)
5.41
ALogP
4
HBA
1
HBD
83.1
PSA (Ų)
0.57
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 C23H17ClN2O4
MW 420.85
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.44

Activity Summary

EC50 1 meas. best 4.3
IC50 1 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vaccinia virus
CHEMBL613493
 IC50 4.85 4.85 14000.0 1
Vaccinia virus
CHEMBL613493
 EC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vaccinia virus IC50 = 14000.0 nM 4.85 Inhibition of Vaccinia virus DNA synthesis in by rapid plate assay 18808105
Vaccinia virus EC50 = 50000.0 nM 4.3 Antiviral activity against Vaccinia virus WR in BSC1 cells assessed as reduction... 18808105

Literature References

PubMed DOI Target Context # Activities
18808105 10.1021/jm800366g Vaccinia virus 2
18808105 10.1021/jm800366g ADMET 1

Data from ChEMBL 36 via Core Engine