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Compound Detail

CHEMBL7005

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CC1(C)N=C(N)N=C(N)N1c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL7005
Phase Preclinical
Structure Type MOL
InChI Key IFLSKJWEERCMHE-UHFFFAOYSA-N
8
Targets
14
Activities
3
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 -0.74

Activity Summary

EC50 7 meas. best 5.92
Ki 5 meas. best 8.34
IC50 2 meas. best 6.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL1939
 Ki 8.34 6.9667 4.6 3
Dihydrofolate reductase
CHEMBL2575
 Ki 6.89 6.89 128.8 1
Plasmodium falciparum
CHEMBL364
 IC50 6.53 6.265 294.0 2
Respiratory syncytial virus
CHEMBL612679
 EC50 5.92 5.92 1200.0 1
Unchecked
CHEMBL612545
 EC50 5.82 4.83 1500.0 3
Influenza B virus
CHEMBL613129
 EC50 5.08 5.08 8400.0 1
Dihydrofolate reductase
CHEMBL2902
 Ki 4.65 4.65 22387.2 1
Influenza A virus
CHEMBL613740
 EC50 4.62 4.505 24000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 4.6 nM 8.34 Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reduct... 10893311
Dihydrofolate reductase Ki = 128.82 nM 6.89 Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR... 6420569
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 170.0 nM 6.77 Inhibition constant against Plasmodium falciparum dihydrofolate reductase 15293997
Plasmodium falciparum IC50 = 294.0 nM 6.53 Growth inhibition (IC50) against Plasmodium falciparum wild-type TM4/8.2 10893311
Plasmodium falciparum IC50 = 1001.0 nM 6.0 Inhibition of Plasmodium falciparum T9/94 mutant 10893311
Respiratory syncytial virus EC50 = 1200.0 nM 5.92 Antiviral activity against Respiratory syncytial virus infected in human HeLa ce... 28477572
Unchecked EC50 = 1500.0 nM 5.82 Antiviral activity against Influenza B virus B/Ned/537/05 infected in MDCK cells... 28477572
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 1633.0 nM 5.79 Inhibition constant (Ki mut) against A16V+S108T Mutant DHFRs of Plasmodium falci... 10893311
Influenza B virus EC50 = 8400.0 nM 5.08 Antiviral activity against Influenza B virus B/Ned/537/05 infected in MDCK cells... 28477572
Dihydrofolate reductase Ki = 22387.21 nM 4.65 Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR) 6420569
Influenza A virus EC50 = 24000.0 nM 4.62 Antiviral activity against Influenza A virus A/Ned/378/05(H1N1) infected in MDCK... 28477572
Unchecked EC50 = 36000.0 nM 4.44 Antiviral activity against Influenza A virus A/Virginia/ATCC3/2009(H1N1) infecte... 28477572
Influenza A virus EC50 = 41000.0 nM 4.39 Antiviral activity against Influenza A virus A/Ned/378/05(H1N1) infected in MDCK... 28477572
Unchecked EC50 = 59000.0 nM 4.23 Antiviral activity against Influenza A virus A/Virginia/ATCC3/2009(H1N1) infecte... 28477572

Literature References

PubMed DOI Target Context # Activities
10893311 10.1021/jm0009181 Bifunctional dihydrofolate reductase-thymidylate synthase 6
28477572 10.1016/j.ejmech.2017.04.070 Unchecked 3
7241512 10.1021/jm00137a013 Dihydrofolate reductase 2
10893311 10.1021/jm0009181 Plasmodium falciparum 2
6699880 10.1021/jm00369a019 Dihydrofolate reductase 2
6420569 10.1021/jm00368a006 Dihydrofolate reductase 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
6694162 10.1021/jm00368a007 Dihydrofolate reductase 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
15293997 10.1021/jm040769c Bifunctional dihydrofolate reductase-thymidylate synthase 1
9379435 10.1021/jm970211n Dihydrofolate reductase 1
6864738 10.1021/jm00361a012 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine