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Compound Detail

CHEMBL345146

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CC(C)C1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL345146
Phase Preclinical
Structure Type MOL
InChI Key FDDMHKFXNLKISO-UHFFFAOYSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

279.8
MW (Da)
2.16
ALogP
5
HBA
2
HBD
80.0
PSA (Ų)
0.87
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H18ClN5
MW 279.78
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.42

Activity Summary

EC50 7 meas. best 6.1
Ki 4 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL1939
 Ki 7.44 5.745 36.5 4
Respiratory syncytial virus
CHEMBL612679
 EC50 6.1 6.1 800.0 1
Unchecked
CHEMBL612545
 EC50 6.0 5.0333 1000.0 3
Influenza B virus
CHEMBL613129
 EC50 5.55 5.55 2800.0 1
Influenza A virus
CHEMBL613740
 EC50 4.35 4.26 45000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 36.5 nM 7.44 Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falcipa... 14736247
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 B virus B/Ned/537/05 infected in MDCK cells... 28477572
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 1367.0 nM 5.86 Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) o... 14736247
Influenza B virus EC50 = 2800.0 nM 5.55 Antiviral activity against Influenza B virus B/Ned/537/05 infected in MDCK cells... 28477572
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 4622.0 nM 5.33 Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) ... 14736247
Unchecked EC50 = 24000.0 nM 4.62 Antiviral activity against Influenza A virus A/Virginia/ATCC3/2009(H1N1) infecte... 28477572
Unchecked EC50 = 33000.0 nM 4.48 Antiviral activity against Influenza A virus A/Virginia/ATCC3/2009(H1N1) infecte... 28477572
Influenza A virus EC50 = 45000.0 nM 4.35 Antiviral activity against Influenza A virus A/Ned/378/05(H1N1) infected in MDCK... 28477572
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 44791.0 nM 4.35 Binding affinity towards mutant dihydrofolate reductase (A16V+S108T DHFR) of Pla... 14736247
Influenza A virus EC50 = 68000.0 nM 4.17 Antiviral activity against Influenza A virus A/Ned/378/05(H1N1) infected in MDCK... 28477572

Literature References

PubMed DOI Target Context # Activities
14736247 10.1021/jm030165t Bifunctional dihydrofolate reductase-thymidylate synthase 9
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 Respiratory syncytial virus 1

Data from ChEMBL 36 via Core Engine