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Compound Detail

CHEMBL399053

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C=C(C)n1c(=O)n(Cc2nc3cc(C(=N)N)ccc3n2CCC(C)C)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL399053
Phase Preclinical
Structure Type MOL
InChI Key OWMVDUVZQXBRTC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
4.02
ALogP
6
HBA
2
HBD
94.6
PSA (Ų)
0.35
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N6O
MW 416.53
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.95

Activity Summary

EC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Respiratory syncytial virus
CHEMBL612679
 EC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Respiratory syncytial virus EC50 = 4.0 nM 8.4 Antiviral activity against RSV long A with F1 protein K394R mutation in HEp2 cel... 17576060

Literature References

PubMed DOI Target Context # Activities
17576060 10.1016/j.bmcl.2007.05.102 ADMET 2
17576060 10.1016/j.bmcl.2007.05.102 Respiratory syncytial virus 1

Data from ChEMBL 36 via Core Engine