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Compound Detail

CHEMBL4856254

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O=C(NCCc1ccncc1)C1=CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4856254
Phase Preclinical
Structure Type MOL
InChI Key KUHSXCONFHUMGY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

499.0
MW (Da)
4.87
ALogP
4
HBA
1
HBD
67.2
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H27ClN4O2
MW 499.01
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.37

Activity Summary

IC50 1 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Western equine encephalitis virus
CHEMBL4513193
 IC50 5.41 5.41 3900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Western equine encephalitis virus IC50 = 3900.0 nM 5.41 Antiviral activity against Western equine encephalitis virus infected in BSR-T7 ... 34098081

Literature References

PubMed DOI Target Context # Activities
34098081 10.1016/j.bmcl.2021.128171 Unchecked 1
34098081 10.1016/j.bmcl.2021.128171 Western equine encephalitis virus 1

Data from ChEMBL 36 via Core Engine