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Compound Detail

CHEMBL3735233

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

Basic Information

ChEMBL ID CHEMBL3735233
Phase Preclinical
Structure Type MOL
InChI Key ULTPRKNPCZFLFH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

369.4
MW (Da)
3.70
ALogP
6
HBA
1
HBD
86.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23N3O4
MW 369.42
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.86

Activity Summary

EC50 2 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coxsackievirus B5
CHEMBL613555
 EC50 5.7 5.7 2000.0 1
Bovine viral diarrhea virus 1
CHEMBL612571
 EC50 4.36 4.36 44000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coxsackievirus B5 EC50 = 2000.0 nM 5.7 Antiviral activity against human CVB5 infected in african green monkey Vero76 ce... 26443549
Bovine viral diarrhea virus 1 EC50 = 44000.0 nM 4.36 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 2
26443549 10.1016/j.bmc.2015.09.035 MT4 1
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 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 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