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Compound Detail

CHEMBL3734886

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COc1ccc2nn(-c3ccc(OCC(C)(C)C(=O)O)cc3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3734886
Phase Preclinical
Structure Type MOL
InChI Key YXRZQFQUJGBAKQ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
2.92
ALogP
6
HBA
1
HBD
86.5
PSA (Ų)
0.74
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 C18H19N3O4
MW 341.37
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.99

Activity Summary

EC50 3 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human orthopneumovirus
CHEMBL613127
 EC50 4.96 4.96 11000.0 1
Coxsackievirus B5
CHEMBL613555
 EC50 4.62 4.62 24000.0 1
Bovine viral diarrhea virus 1
CHEMBL612571
 EC50 4.18 4.18 66000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human orthopneumovirus EC50 = 11000.0 nM 4.96 Antiviral activity against human RSV infected in african green monkey Vero76 cel... 26443549
Coxsackievirus B5 EC50 = 24000.0 nM 4.62 Antiviral activity against human CVB5 infected in african green monkey Vero76 ce... 26443549
Bovine viral diarrhea virus 1 EC50 = 66000.0 nM 4.18 Antiviral activity against BVDV infected in MDBK cells assessed as inhibition of... 26443549

Literature References

PubMed DOI Target Context # Activities
26443549 10.1016/j.bmc.2015.09.035 ADMET 3
26443549 10.1016/j.bmc.2015.09.035 Unchecked 3
26443549 10.1016/j.bmc.2015.09.035 Bovine viral diarrhea virus 1 1
26443549 10.1016/j.bmc.2015.09.035 Yellow fever virus 1
26443549 10.1016/j.bmc.2015.09.035 NON-PROTEIN TARGET 1
26443549 10.1016/j.bmc.2015.09.035 Coxsackievirus B5 1
26443549 10.1016/j.bmc.2015.09.035 Human orthopneumovirus 1
26443549 10.1016/j.bmc.2015.09.035 Poliovirus 1 1
26443549 10.1016/j.bmc.2015.09.035 MT4 1
26443549 10.1016/j.bmc.2015.09.035 Human immunodeficiency virus 1 1
26443549 10.1016/j.bmc.2015.09.035 dengue virus type 2 1
26443549 10.1016/j.bmc.2015.09.035 West Nile virus 1
26443549 10.1016/j.bmc.2015.09.035 Peroxisome proliferator-activated receptor alpha 1
26443549 10.1016/j.bmc.2015.09.035 Peroxisome proliferator-activated receptor gamma 1
26443549 10.1016/j.bmc.2015.09.035 Human alphaherpesvirus 1 1
26443549 10.1016/j.bmc.2015.09.035 Vesicular stomatitis virus 1
26443549 10.1016/j.bmc.2015.09.035 Vaccinia virus 1

Data from ChEMBL 36 via Core Engine