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Compound Detail

CHEMBL4218590

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COc1cc(CC(O)c2ccc(N3CCCCC3)cc2)c([N+](=O)[O-])cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4218590
Phase Preclinical
Structure Type MOL
InChI Key MROIUHYZSRCNAY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

386.4
MW (Da)
3.88
ALogP
6
HBA
1
HBD
85.1
PSA (Ų)
0.57
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 C21H26N2O5
MW 386.45
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.76

Activity Summary

EC50 1 meas. best 5.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
rhinovirus B14
CHEMBL613759
 EC50 5.73 5.73 1880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
rhinovirus B14 EC50 = 1880.0 nM 5.73 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