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Compound Detail

CHEMBL3186763

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CN1CCN(C)/C(=N/c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccccc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3186763
Phase Preclinical
Structure Type MOL
InChI Key DCAMTBFFNOHDAW-DYTRJAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
2.75
ALogP
5
HBA
1
HBD
91.1
PSA (Ų)
0.66
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 C19H21N5O3
MW 367.41
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.58

Activity Summary

EC50 8 meas. best 7.7
IC50 2 meas. best 7.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Venezuelan equine encephalitis virus
CHEMBL613726
 EC50 7.7 5.9725 20.0 8
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.09 7.09 82.0 1
Unchecked
CHEMBL612545
 IC50 5.65 5.65 2262.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Venezuelan equine encephalitis virus EC50 = 20.0 nM 7.7 Antiviral activity against Venezuelan equine encephalitis virus V3526 infected i... 25244572
Venezuelan equine encephalitis virus EC50 = 30.0 nM 7.52 Antiviral activity against Venezuelan equine encephalitis virus TC83 infected in... 25244572
Venezuelan equine encephalitis virus EC50 = 40.0 nM 7.4 Antiviral activity against Venezuelan equine encephalitis virus TrD infected in ... 25244572
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 82.0 nM 7.09 Inhibition of PI3Kdelta (unknown origin) incubated for 90 mins by [gamma-33P]-AT... 33309162
Venezuelan equine encephalitis virus EC50 = 170.0 nM 6.77 Antiviral activity against Venezuelan equine encephalitis virus TC83 infected in... 25244572
Unchecked IC50 = 2262.0 nM 5.65 Inhibition of PI3Kdelta in Rat1 cells reduction in phosphorylation of AKT at Ser... 33309162
Venezuelan equine encephalitis virus EC50 = 17000.0 nM 4.77 Antiviral activity against Venezuelan equine encephalitis virus TC83 containing ... 25244572
Venezuelan equine encephalitis virus EC50 = 19000.0 nM 4.72 Antiviral activity against Venezuelan equine encephalitis virus TC83 containing ... 25244572
Venezuelan equine encephalitis virus EC50 = 19000.0 nM 4.72 Antiviral activity against Venezuelan equine encephalitis virus V3526 containing... 25244572
Venezuelan equine encephalitis virus EC50 = 66000.0 nM 4.18 Antiviral activity against Venezuelan equine encephalitis virus V3526 containing... 25244572

Literature References

PubMed DOI Target Context # Activities
25244572 10.1021/jm501203v Venezuelan equine encephalitis virus 21
25244572 10.1021/jm501203v Unchecked 13
25244572 10.1021/jm501203v Plasma 9
25244572 10.1021/jm501203v Mus musculus 8
25244572 10.1021/jm501203v Brain 6
25244572 10.1021/jm501203v No relevant target 5
25244572 10.1021/jm501203v ADMET 3
25244572 10.1021/jm501203v Glutamate NMDA receptor 3
25244572 10.1021/jm501203v Voltage-gated L-type calcium channel 2
25244572 10.1021/jm501203v GABA-A receptor; anion channel 2
25244572 10.1021/jm501203v Histamine H2 receptor 2
25244572 10.1021/jm501203v Cytochrome P450 3A4 1
25244572 10.1021/jm501203v Cytochrome P450 2C19 1
25244572 10.1021/jm501203v Adenosine receptor A1 1
25244572 10.1021/jm501203v Adenosine receptor A2a 1
25244572 10.1021/jm501203v Adenosine receptor A3 1
25244572 10.1021/jm501203v Cytochrome P450 2C9 1
25244572 10.1021/jm501203v Alpha-1B adrenergic receptor 1
25244572 10.1021/jm501203v Alpha-1D adrenergic receptor 1
33309162 10.1016/j.ejmech.2020.113070 Unchecked 1

Data from ChEMBL 36 via Core Engine