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Compound Detail

CHEMBL549146

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CC1(C)N=C(N)N=C(N)N1c1ccc([N+](=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL549146
Phase Preclinical
Structure Type MOL
InChI Key VBQIIQBXWKJQKX-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

262.3
MW (Da)
0.78
ALogP
7
HBA
2
HBD
123.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H14N6O2
MW 262.27
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.79

Activity Summary

EC50 3 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.11 5.11 7800.0 1
Respiratory syncytial virus
CHEMBL612679
 EC50 4.57 4.57 27000.0 1
Influenza B virus
CHEMBL613129
 EC50 4.46 4.46 35000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 7800.0 nM 5.11 Antiviral activity against Influenza B virus B/Ned/537/05 infected in MDCK cells... 28477572
Respiratory syncytial virus EC50 = 27000.0 nM 4.57 Antiviral activity against Respiratory syncytial virus infected in human HeLa ce... 28477572
Influenza B virus EC50 = 35000.0 nM 4.46 Antiviral activity against Influenza B virus B/Ned/537/05 infected in MDCK cells... 28477572

Literature References

PubMed DOI Target Context # Activities
30523084 10.1126/science.aat9446 Plasmodium berghei 4
28477572 10.1016/j.ejmech.2017.04.070 Unchecked 3
28477572 10.1016/j.ejmech.2017.04.070 Influenza A virus 2
28477572 10.1016/j.ejmech.2017.04.070 MDCK 2
28477572 10.1016/j.ejmech.2017.04.070 Coxsackievirus B4 2
30523084 10.1126/science.aat9446 HepG2-CD81 2
28477572 10.1016/j.ejmech.2017.04.070 Influenza B virus 1
28477572 10.1016/j.ejmech.2017.04.070 Vesicular stomatitis virus 1
28477572 10.1016/j.ejmech.2017.04.070 HeLa 1
28477572 10.1016/j.ejmech.2017.04.070 Human respirovirus 3 1
28477572 10.1016/j.ejmech.2017.04.070 Mammalian orthoreovirus 1 1
28477572 10.1016/j.ejmech.2017.04.070 Sindbis virus 1
28477572 10.1016/j.ejmech.2017.04.070 Punta Toro virus 1
28477572 10.1016/j.ejmech.2017.04.070 Yellow fever virus 1
28477572 10.1016/j.ejmech.2017.04.070 Vero 1
28477572 10.1016/j.ejmech.2017.04.070 Respiratory syncytial virus 1

Data from ChEMBL 36 via Core Engine