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Compound Detail

CHEMBL267499

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CC1(C)N=C(N)N=C(N)N1c1cccc(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL267499
Phase Preclinical
Structure Type MOL
InChI Key ONYNMSUZCIJSTA-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

235.3
MW (Da)
1.01
ALogP
5
HBA
2
HBD
80.0
PSA (Ų)
0.76
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 C11H14FN5
MW 235.27
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.94

Activity Summary

EC50 5 meas. best 8.0
Ki 3 meas. best 6.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Respiratory syncytial virus
CHEMBL612679
 EC50 8.0 8.0 10.0 1
Dihydrofolate reductase
CHEMBL2575
 Ki 6.79 6.79 162.2 1
Unchecked
CHEMBL612545
 EC50 6.7 5.69 200.0 2
Dihydrofolate reductase
CHEMBL1809
 Ki 5.85 5.85 1412.5 1
Influenza B virus
CHEMBL613129
 EC50 5.77 5.77 1700.0 1
Mammalian orthoreovirus 1
CHEMBL612927
 EC50 5.02 5.02 9500.0 1
Dihydrofolate reductase
CHEMBL2902
 Ki 4.88 4.88 13182.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Respiratory syncytial virus EC50 = 10.0 nM 8.0 Antiviral activity against Respiratory syncytial virus infected in human HeLa ce... 28477572
Dihydrofolate reductase Ki = 162.18 nM 6.79 Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR... 6420569
Unchecked EC50 = 200.0 nM 6.7 Antiviral activity against Influenza B virus B/Ned/537/05 infected in MDCK cells... 28477572
Dihydrofolate reductase Ki = 1412.54 nM 5.85 Inhibition constant against binding of Escherichia coli dihydrofolate reductase 3290487
Influenza B virus EC50 = 1700.0 nM 5.77 Antiviral activity against Influenza B virus B/Ned/537/05 infected in MDCK cells... 28477572
Mammalian orthoreovirus 1 EC50 = 9500.0 nM 5.02 Antiviral activity against Reovirus 1 infected in African green monkey Vero cell... 28477572
Dihydrofolate reductase Ki = 13182.57 nM 4.88 Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR) 6420569
Unchecked EC50 = 21000.0 nM 4.68 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
6796688 10.1021/jm00144a010 Lacticaseibacillus casei 2
28477572 10.1016/j.ejmech.2017.04.070 Coxsackievirus B4 2
6699880 10.1021/jm00369a019 Dihydrofolate reductase 2
6420569 10.1021/jm00368a006 Dihydrofolate reductase 2
28477572 10.1016/j.ejmech.2017.04.070 MDCK 2
28477572 10.1016/j.ejmech.2017.04.070 Influenza A virus 2
3290487 10.1021/jm00402a025 Dihydrofolate reductase 1
28477572 10.1016/j.ejmech.2017.04.070 Respiratory syncytial 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
6737433 10.1021/jm00373a016 Dihydrofolate reductase 1
3934385 10.1021/jm00150a026 Dihydrofolate reductase type 1 1
7057421 10.1021/jm00344a013 L5178Y 1
9379435 10.1021/jm970211n Dihydrofolate reductase 1
7057420 10.1021/jm00344a012 L5178Y 1
6864738 10.1021/jm00361a012 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine