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Compound Detail

CHEMBL582902

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NC1=NC2(CCCCC2)N(c2cccc(Cl)c2)C(N)=N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL582902
Phase Preclinical
Structure Type MOL
InChI Key OLULEDZFXDUVJO-UHFFFAOYSA-N
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
16
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 -0.61

Activity Summary

EC50 3 meas. best 5.52
IC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.52 5.52 3000.0 1
Unchecked
CHEMBL612545
 IC50 5.4 5.4 4000.0 1
Influenza B virus
CHEMBL613129
 EC50 5.0 5.0 10000.0 1
Respiratory syncytial virus
CHEMBL612679
 EC50 4.99 4.99 10200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 3000.0 nM 5.52 Antiviral activity against Influenza B virus B/Ned/537/05 infected in MDCK cells... 28477572
Unchecked IC50 = 4000.0 nM 5.4 Displacement of [3H]BTX-B from neurotoxin site 2 of voltage gated sodium channel... 19716698
Influenza B virus EC50 = 10000.0 nM 5.0 Antiviral activity against Influenza B virus B/Ned/537/05 infected in MDCK cells... 28477572
Respiratory syncytial virus EC50 = 10200.0 nM 4.99 Antiviral activity against Respiratory syncytial virus infected in human HeLa ce... 28477572

Literature References

PubMed DOI Target Context # Activities
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
19716698 10.1016/j.bmcl.2009.08.052 Unchecked 1
19716698 10.1016/j.bmcl.2009.08.052 Dihydrofolate reductase 1
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