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Compound Detail

CHEMBL574656

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NC1=NC2(CCCCC2)N(c2ccc(Cl)cc2)C(N)=N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL574656
Phase Preclinical
Structure Type MOL
InChI Key HVLCNNIHIPOVOP-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

291.8
MW (Da)
2.45
ALogP
5
HBA
2
HBD
80.0
PSA (Ų)
0.83
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H18ClN5
MW 291.79
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.43

Activity Summary

EC50 3 meas. best 5.0
IC50 1 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.36 5.36 4400.0 1
Unchecked
CHEMBL612545
 EC50 5.0 4.5833 10000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4400.0 nM 5.36 Displacement of [3H]BTX-B from neurotoxin site 2 of voltage gated sodium channel... 19716698
Unchecked EC50 = 10000.0 nM 5.0 Antiviral activity against Influenza A virus A/Virginia/ATCC3/2009(H1N1) infecte... 28477572
Unchecked EC50 = 36000.0 nM 4.44 Antiviral activity against Influenza B virus B/Ned/537/05 infected in MDCK cells... 28477572
Unchecked EC50 = 49000.0 nM 4.31 Antiviral activity against Influenza A virus A/Virginia/ATCC3/2009(H1N1) infecte... 28477572

Literature References

PubMed DOI Target Context # Activities
28477572 10.1016/j.ejmech.2017.04.070 Unchecked 3
27823885 10.1016/j.ejmech.2016.10.058 Trace amine-associated receptor 1 2
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
28477572 10.1016/j.ejmech.2017.04.070 Respiratory syncytial virus 1
19716698 10.1016/j.bmcl.2009.08.052 Unchecked 1
28477572 10.1016/j.ejmech.2017.04.070 Vero 1
28477572 10.1016/j.ejmech.2017.04.070 Yellow fever virus 1
28477572 10.1016/j.ejmech.2017.04.070 Punta Toro virus 1
28477572 10.1016/j.ejmech.2017.04.070 Sindbis virus 1
28477572 10.1016/j.ejmech.2017.04.070 Mammalian orthoreovirus 1 1
28477572 10.1016/j.ejmech.2017.04.070 Human respirovirus 3 1
28477572 10.1016/j.ejmech.2017.04.070 HeLa 1
28477572 10.1016/j.ejmech.2017.04.070 Vesicular stomatitis virus 1
28477572 10.1016/j.ejmech.2017.04.070 Influenza B virus 1
27823885 10.1016/j.ejmech.2016.10.058 Trace amine-associated receptor 5 1
19716698 10.1016/j.bmcl.2009.08.052 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine