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Compound Detail

CHEMBL268088

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

Basic Information

ChEMBL ID CHEMBL268088
Phase Preclinical
Structure Type MOL
InChI Key KOOABGSEBLNWKJ-UHFFFAOYSA-N
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

296.2
MW (Da)
1.63
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 C11H14BrN5
MW 296.17
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.61

Activity Summary

EC50 4 meas. best 7.82
Ki 2 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.82 7.82 15.0 1
Influenza B virus
CHEMBL613129
 EC50 7.8 7.8 16.0 1
Dihydrofolate reductase
CHEMBL2575
 Ki 7.35 7.35 44.7 1
Dihydrofolate reductase
CHEMBL202
 Ki 7.16 7.16 70.0 1
Respiratory syncytial virus
CHEMBL612679
 EC50 7.1 7.1 80.0 1
Mammalian orthoreovirus 1
CHEMBL612927
 EC50 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 15.0 nM 7.82 Antiviral activity against Influenza B virus B/Ned/537/05 infected in MDCK cells... 28477572
Influenza B virus EC50 = 16.0 nM 7.8 Antiviral activity against Influenza B virus B/Ned/537/05 infected in MDCK cells... 28477572
Dihydrofolate reductase Ki = 44.67 nM 7.35 Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR... 6420569
Dihydrofolate reductase Ki = 70.0 nM 7.16 Inhibition of human DHFR using dihydrofolate as substrate after 180 secs by spec... 28477572
Respiratory syncytial virus EC50 = 80.0 nM 7.1 Antiviral activity against Respiratory syncytial virus infected in human HeLa ce... 28477572
Mammalian orthoreovirus 1 EC50 = 2100.0 nM 5.68 Antiviral activity against Reovirus 1 infected in African green monkey Vero cell... 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
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 Dihydrofolate reductase 1
6737433 10.1021/jm00373a016 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
6420569 10.1021/jm00368a006 Dihydrofolate reductase 1
7057421 10.1021/jm00344a013 L5178Y 1
6864738 10.1021/jm00361a012 Dihydrofolate reductase 1
7057420 10.1021/jm00344a012 L5178Y 1
6796688 10.1021/jm00144a010 Dihydrofolate reductase 1
2362268 10.1021/jm00169a014 L1210 1

Data from ChEMBL 36 via Core Engine