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Compound Detail

CHEMBL2037169

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COc1ccc(-c2nc3cc(/C(C)=N/O)ccc3[nH]2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2037169
Phase Preclinical
Structure Type MOL
InChI Key KPVQIGNQFUXVOJ-KEBDBYFISA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

311.3
MW (Da)
3.45
ALogP
5
HBA
2
HBD
79.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17N3O3
MW 311.34
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.85

Activity Summary

EC50 2 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.77 4.77 17000.0 1
Coxsackievirus B5
CHEMBL613555
 EC50 4.37 4.37 43000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 17000.0 nM 4.77 Antiviral activity against BVDV1 NADL ATCC VR-534 infected in MDBK cells assesse... 22513121
Coxsackievirus B5 EC50 = 43000.0 nM 4.37 Antiviral activity against Coxsackie virus type B5 Ohio-1 ATCC VR-29 infected in... 22513121

Literature References

PubMed DOI Target Context # Activities
22513121 10.1016/j.ejmech.2012.03.038 NON-PROTEIN TARGET 2
22513121 10.1016/j.ejmech.2012.03.038 MT4 1
22513121 10.1016/j.ejmech.2012.03.038 Human immunodeficiency virus 1 1
22513121 10.1016/j.ejmech.2012.03.038 ADMET 1
22513121 10.1016/j.ejmech.2012.03.038 BHK-21 1
22513121 10.1016/j.ejmech.2012.03.038 Yellow fever virus 1
22513121 10.1016/j.ejmech.2012.03.038 Mammalian orthoreovirus 1 1
22513121 10.1016/j.ejmech.2012.03.038 Vero 1
22513121 10.1016/j.ejmech.2012.03.038 Coxsackievirus B5 1
22513121 10.1016/j.ejmech.2012.03.038 Poliovirus 1 1
22513121 10.1016/j.ejmech.2012.03.038 Vesicular stomatitis Indiana virus 1
22513121 10.1016/j.ejmech.2012.03.038 Vaccinia virus 1
22513121 10.1016/j.ejmech.2012.03.038 Human alphaherpesvirus 1 1

Data from ChEMBL 36 via Core Engine