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Compound Detail

CHEMBL6948

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

Basic Information

ChEMBL ID CHEMBL6948
Phase Preclinical
Structure Type MOL
InChI Key MMFKOLPHNNHIDJ-UHFFFAOYSA-N
10
Targets
22
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

285.3
MW (Da)
1.89
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 C12H14F3N5
MW 285.27
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.91

Activity Summary

EC50 16 meas. best 8.52
Ki 6 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Respiratory syncytial virus
CHEMBL612679
 EC50 8.52 7.6367 3.0 9
Unchecked
CHEMBL612545
 EC50 8.15 6.7167 7.0 3
Influenza B virus
CHEMBL613129
 EC50 7.82 7.82 15.0 1
Dihydrofolate reductase
CHEMBL1809
 Ki 7.11 6.4 77.6 2
Dihydrofolate reductase
CHEMBL2575
 Ki 7.01 7.01 97.7 1
Dihydrofolate reductase
CHEMBL202
 Ki 6.89 6.89 130.0 1
Influenza A virus
CHEMBL613740
 EC50 6.22 6.09 600.0 2
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL4614
 Ki 5.66 5.66 2187.8 1
Mammalian orthoreovirus 1
CHEMBL612927
 EC50 5.17 5.17 6800.0 1
Dihydrofolate reductase
CHEMBL2902
 Ki 4.77 4.77 16982.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Respiratory syncytial virus EC50 = 3.0 nM 8.52 Antiviral activity against Respiratory syncytial virus infected in human HeLa ce... 28477572
Respiratory syncytial virus EC50 = 3.0 nM 8.52 Antiviral activity against Respiratory syncytial virus infected in human HeLa ce... 28477572
Respiratory syncytial virus EC50 = 4.0 nM 8.4 Antiviral activity against Respiratory syncytial virus infected in human HeLa ce... 28477572
Respiratory syncytial virus EC50 = 6.0 nM 8.22 Antiviral activity against Respiratory syncytial virus infected in human HeLa ce... 28477572
Unchecked EC50 = 7.0 nM 8.15 Antiviral activity against Influenza B virus B/Ned/537/05 infected in MDCK cells... 28477572
Respiratory syncytial virus EC50 = 10.0 nM 8.0 Antiviral activity against Respiratory syncytial virus infected in human HeLa ce... 28477572
Influenza B virus EC50 = 15.0 nM 7.82 Antiviral activity against Influenza B virus B/Ned/537/05 infected in MDCK cells... 28477572
Respiratory syncytial virus EC50 = 30.0 nM 7.52 Antiviral activity against Respiratory syncytial virus infected in human HeLa ce... 28477572
Dihydrofolate reductase Ki = 77.62 nM 7.11 Inhibition of dihydrofolate reductase from Pneumocystis carinii. 7699713
Respiratory syncytial virus EC50 = 90.0 nM 7.05 Antiviral activity against Respiratory syncytial virus infected in human HeLa ce... 28477572
Dihydrofolate reductase Ki = 97.72 nM 7.01 Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR... 6420569
Dihydrofolate reductase Ki = 130.0 nM 6.89 Inhibition of human DHFR using dihydrofolate as substrate after 180 secs by spec... 28477572
Respiratory syncytial virus EC50 = 400.0 nM 6.4 Antiviral activity against Respiratory syncytial virus infected in human HeLa ce... 28477572
Influenza A virus EC50 = 600.0 nM 6.22 Antiviral activity against Influenza A virus A/Ned/378/05(H1N1) infected in MDCK... 28477572
Respiratory syncytial virus EC50 = 800.0 nM 6.1 Antiviral activity against Respiratory syncytial virus infected in human HeLa ce... 28477572
Unchecked EC50 = 1000.0 nM 6.0 Antiviral activity against Influenza A virus A/Virginia/ATCC3/2009(H1N1) infecte... 28477572
Unchecked EC50 = 1000.0 nM 6.0 Antiviral activity against Influenza A virus A/Virginia/ATCC3/2009(H1N1) infecte... 28477572
Influenza A virus EC50 = 1100.0 nM 5.96 Antiviral activity against Influenza A virus A/Ned/378/05(H1N1) infected in MDCK... 28477572
Dihydrofolate reductase Ki = 2041.74 nM 5.69 Inhibition constant against binding of Escherichia coli dihydrofolate reductase 3290487
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 2187.76 nM 5.66 Inhibition of dihydrofolate reductase (DHFR) from Leishmania major 3599028

Literature References

PubMed DOI Target Context # Activities
28477572 10.1016/j.ejmech.2017.04.070 Respiratory syncytial virus 16
28477572 10.1016/j.ejmech.2017.04.070 Unchecked 3
28477572 10.1016/j.ejmech.2017.04.070 Coxsackievirus B4 2
28477572 10.1016/j.ejmech.2017.04.070 MDCK 2
28477572 10.1016/j.ejmech.2017.04.070 HeLa 2
6796688 10.1021/jm00144a010 Lacticaseibacillus casei 2
28477572 10.1016/j.ejmech.2017.04.070 Influenza A virus 2
6420569 10.1021/jm00368a006 Dihydrofolate reductase 2
6699880 10.1021/jm00369a019 Dihydrofolate reductase 2
3934385 10.1021/jm00150a026 Escherichia coli 2
3882967 10.1021/jm00381a013 Dihydrofolate reductase type 1 1
3290487 10.1021/jm00402a025 Dihydrofolate reductase 1
7699713 10.1021/jm00006a016 Dihydrofolate reductase 1
7057421 10.1021/jm00344a013 L5178Y 1
9379435 10.1021/jm970211n Dihydrofolate reductase 1
7057420 10.1021/jm00344a012 L5178Y 1
28477572 10.1016/j.ejmech.2017.04.070 Dihydrofolate reductase 1
1895302 10.1021/jm00113a022 Dihydrofolate reductase 1
6796688 10.1021/jm00144a010 Dihydrofolate reductase 1
6737433 10.1021/jm00373a016 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine