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Compound Detail

CHEMBL3109023

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COc1ccccc1N1CCN(/N=C/c2ccc(O)c(O)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3109023
Phase Preclinical
Structure Type MOL
InChI Key DNVXABBKUHQVDA-CPNJWEJPSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
2.26
ALogP
6
HBA
2
HBD
68.5
PSA (Ų)
0.67
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 C18H21N3O3
MW 327.38
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.78

Activity Summary

IC50 2 meas. best 5.7
EC50 1 meas. best 5.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.7 5.48 2000.0 2
Unchecked
CHEMBL612545
 EC50 5.63 5.63 2360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2000.0 nM 5.7 Inhibition of influenza A virus H1N1 endonuclease N-terminal domain of PA-subuni... 24490002
Unchecked EC50 = 2360.0 nM 5.63 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
Unchecked IC50 = 5450.0 nM 5.26 PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified... -

Literature References

PubMed DOI Target Context # Activities
24490002 10.1021/ml4003474 Influenza A virus 1
24490002 10.1021/ml4003474 MDCK 1
24490002 10.1021/ml4003474 Unchecked 1

Data from ChEMBL 36 via Core Engine