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Compound Detail

CHEMBL3736102

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CC(C)(Oc1ccc(-n2nc3ccccc3n2)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3736102
Phase Preclinical
Structure Type MOL
InChI Key WCUNSFSFETWXRR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

297.3
MW (Da)
2.66
ALogP
5
HBA
1
HBD
77.2
PSA (Ų)
0.80
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 C16H15N3O3
MW 297.31
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.98

Activity Summary

EC50 1 meas. best 4.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human orthopneumovirus
CHEMBL613127
 EC50 4.1 4.1 80000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human orthopneumovirus EC50 = 80000.0 nM 4.1 Antiviral activity against human RSV infected in african green monkey Vero76 cel... 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 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 Unchecked 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