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Compound Detail

CHEMBL4202964

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

Basic Information

ChEMBL ID CHEMBL4202964
Phase Preclinical
Structure Type MOL
InChI Key SHXURCRTXJCIFS-HNNXBMFYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

328.3
MW (Da)
2.76
ALogP
6
HBA
1
HBD
105.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16N2O5
MW 328.32
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.77

Activity Summary

EC50 2 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
rhinovirus B14
CHEMBL613759
 EC50 6.58 6.14 260.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
rhinovirus B14 EC50 = 260.0 nM 6.58 Antiviral activity against Human rhinovirus B14 infected in human HeLa Rh cells ... 28987610
rhinovirus B14 EC50 = 2000.0 nM 5.7 Antiviral activity against Human rhinovirus B14 infected in human HeLa-RH cells ... 39088999

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
39088999 10.1016/j.ejmech.2024.116658 rhinovirus B14 1

Data from ChEMBL 36 via Core Engine