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Compound Detail

CHEMBL4216959

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COc1cc(C[C@H](O)c2ccc(-c3cn[nH]c3)cc2)c([N+](=O)[O-])cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4216959
Phase Preclinical
Structure Type MOL
InChI Key MCGJMOZXPLLSTP-KRWDZBQOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

369.4
MW (Da)
3.28
ALogP
6
HBA
2
HBD
110.5
PSA (Ų)
0.49
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 C19H19N3O5
MW 369.38
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.78

Activity Summary

EC50 1 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
rhinovirus B14
CHEMBL613759
 EC50 6.6 6.6 250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
rhinovirus B14 EC50 = 250.0 nM 6.6 Antiviral activity against Human rhinovirus B14 infected in human HeLa Rh cells ... 28987610

Literature References

PubMed DOI Target Context # Activities
28987610 10.1016/j.ejmech.2017.09.036 Unchecked 2
28987610 10.1016/j.ejmech.2017.09.036 rhinovirus B14 1

Data from ChEMBL 36 via Core Engine