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Compound Detail

CHEMBL4105317

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

Basic Information

ChEMBL ID CHEMBL4105317
Phase Preclinical
Structure Type MOL
InChI Key SEHKQTRGCDMNNM-UHFFFAOYSA-N
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

325.3
MW (Da)
2.82
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 C15H18F3N5
MW 325.34
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.72

Activity Summary

EC50 3 meas. best 5.36
Ki 1 meas. best 4.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.36 5.36 4400.0 1
Respiratory syncytial virus
CHEMBL612679
 EC50 5.1 5.1 8000.0 1
Dihydrofolate reductase
CHEMBL202
 Ki 4.88 4.88 13170.0 1
Influenza B virus
CHEMBL613129
 EC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 4400.0 nM 5.36 Antiviral activity against Influenza B virus B/Ned/537/05 infected in MDCK cells... 28477572
Respiratory syncytial virus EC50 = 8000.0 nM 5.1 Antiviral activity against Respiratory syncytial virus infected in human HeLa ce... 28477572
Dihydrofolate reductase Ki = 13170.0 nM 4.88 Inhibition of human DHFR using dihydrofolate as substrate after 180 secs by spec... 28477572
Influenza B virus EC50 = 19000.0 nM 4.72 Antiviral activity against Influenza B virus B/Ned/537/05 infected in MDCK cells... 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
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 Calu-3 1
28477572 10.1016/j.ejmech.2017.04.070 Respiratory syncytial virus 1
28477572 10.1016/j.ejmech.2017.04.070 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine