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Compound Detail

CHEMBL3577802

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CCCOc1ccc(C(=O)Nc2nc3n(n2)C(c2ccccc2)C=C(C)N3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3577802
Phase Preclinical
Structure Type MOL
InChI Key JTZVIVSTNLFICQ-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

389.5
MW (Da)
4.24
ALogP
6
HBA
2
HBD
81.1
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N5O2
MW 389.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.25

Activity Summary

EC50 9 meas. best 4.57
IC50 1 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.57 4.4367 27000.0 3
Influenza B virus
CHEMBL613129
 EC50 4.57 4.4533 27000.0 3
Unchecked
CHEMBL612545
 EC50 4.42 4.42 38000.0 1
PA/PB1
CHEMBL3137263
 IC50 4.4 4.4 40000.0 1
Influenza A virus
CHEMBL613740
 EC50 4.33 4.33 47000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 27000.0 nM 4.57 Antiviral activity against Influenza A virus A/Solomon Island/3/06 (H1N1) assess... 25856229
Influenza B virus EC50 = 27000.0 nM 4.57 Antiviral activity against Influenza B virus B/Bangladesh/333/07 assessed as red... 25856229
Influenza B virus EC50 = 32000.0 nM 4.5 Antiviral activity against Influenza B virus B/Malaysia/2506/04 assessed as redu... 25856229
NON-PROTEIN TARGET EC50 = 37000.0 nM 4.43 Antiviral activity against Influenza A virus A/Wisconsin/67/05 (H3N2) assessed a... 25856229
Unchecked EC50 = 38000.0 nM 4.42 Inhibition of Influenza A virus (A/PR/8/34) RNA-dependent-RNA polymerase transfe... 25856229
PA/PB1 IC50 = 40000.0 nM 4.4 Inhibition of Influenza A virus (A/PR/8/34) (H1N1) RNA-dependent-RNA polymerase ... 25856229
Influenza A virus EC50 = 47000.0 nM 4.33 Antiviral activity against Influenza A virus (A/PR/8/34) (H1N1) infected in MDCK... 25856229
Influenza A virus EC50 = 47000.0 nM 4.33 Antiviral activity against Influenza A virus A/PR/8/34 (H1N1) infected in MDCK c... 25856229
NON-PROTEIN TARGET EC50 = 49000.0 nM 4.31 Antiviral activity against Influenza A virus A/Parma/24/09 (H1N1) (Oseltamivir-r... 25856229
Influenza B virus EC50 = 51000.0 nM 4.29 Antiviral activity against Influenza B virus B/Lee/40 assessed as reduction in p... 25856229

Literature References

PubMed DOI Target Context # Activities
25856229 10.1021/acs.jmedchem.5b00012 NON-PROTEIN TARGET 3
25856229 10.1021/acs.jmedchem.5b00012 Influenza B virus 3
25856229 10.1021/acs.jmedchem.5b00012 No relevant target 3
25856229 10.1021/acs.jmedchem.5b00012 Influenza A virus 2
25856229 10.1021/acs.jmedchem.5b00012 PA/PB1 1
25856229 10.1021/acs.jmedchem.5b00012 HEK-293T 1
25856229 10.1021/acs.jmedchem.5b00012 MDCK 1
25856229 10.1021/acs.jmedchem.5b00012 Unchecked 1
25856229 10.1021/acs.jmedchem.5b00012 Liver microsome 1

Data from ChEMBL 36 via Core Engine