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Compound Detail

CHEMBL5271525

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Cl.O=c1oc2ccc(Br)cc2c(Cl)c1-c1nc2cc(C3=NCCCN3)ccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5271525
Phase Preclinical
Structure Type MOL
InChI Key GNGRKJQLGGNZNV-UHFFFAOYSA-N
Parent Compound CHEMBL5315192
Active Moiety CHEMBL5315192
12
Targets
15
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

457.7
MW (Da)
4.49
ALogP
5
HBA
2
HBD
83.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15BrCl2N4O2
MW 494.18
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.60

Activity Summary

EC50 8 meas. best 5.05
IC50 7 meas. best 4.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Influenza B virus
CHEMBL613129
 EC50 5.05 5.05 9000.0 1
Zika virus
CHEMBL4296612
 EC50 5.03 5.03 9400.0 1
Yellow fever virus
CHEMBL613731
 EC50 4.95 4.95 11200.0 1
Influenza A virus
CHEMBL613740
 EC50 4.36 4.325 43800.0 2
Unchecked
CHEMBL612545
 IC50 4.31 4.31 49200.0 1
Z-138
CHEMBL4483276
 IC50 4.28 4.28 52100.0 1
HCT-116
CHEMBL394
 IC50 4.27 4.27 54200.0 1
CAPAN-1
CHEMBL614536
 IC50 4.27 4.27 54200.0 1
Sindbis virus
CHEMBL613725
 EC50 4.23 4.23 59000.0 1
K562
CHEMBL385
 IC50 4.22 4.22 59500.0 1
Respiratory syncytial virus
CHEMBL612679
 EC50 4.13 4.13 73500.0 1
Human coronavirus OC43
CHEMBL5209665
 EC50 4.11 4.11 78000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Influenza B virus EC50 = 9000.0 nM 5.05 Antiviral activity against influenza B virus infected in dog MDCK cells assessed... 37252100
Zika virus EC50 = 9400.0 nM 5.03 Antiviral activity against Zika virus Mr776 infected in human Huh-7 cells assess... 37252100
Yellow fever virus EC50 = 11200.0 nM 4.95 Antiviral activity against Yellow fever virus 17D infected in human Huh-7 cells ... 37252100
Influenza A virus EC50 = 43800.0 nM 4.36 Antiviral activity against influenza virus H1N1 infected in dog MDCK cells asses... 37252100
Unchecked IC50 = 49200.0 nM 4.31 Antiproliferative activity against human DND41 cells assessed as inhibition of c... 37252100
Influenza A virus EC50 = 51000.0 nM 4.29 Antiviral activity against influenza virus H3N2 infected in dog MDCK cells asses... 37252100
Z-138 IC50 = 52100.0 nM 4.28 Antiproliferative activity against human Z138 cells assessed as inhibition of ce... 37252100
CAPAN-1 IC50 = 54200.0 nM 4.27 Antiproliferative activity against human CAPAN-1 cells assessed as inhibition of... 37252100
HCT-116 IC50 = 54200.0 nM 4.27 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 37252100
Sindbis virus EC50 = 59000.0 nM 4.23 Antiviral activity against Sindbis virus infected in human Huh-7 cells assessed ... 37252100
K562 IC50 = 59500.0 nM 4.22 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 37252100
Respiratory syncytial virus EC50 = 73500.0 nM 4.13 Antiviral activity against RSV infected in human HEL 299 cells assessed as inhib... 37252100
Human coronavirus OC43 EC50 = 78000.0 nM 4.11 Antiviral activity against HCoV-OC43 infected in human HEL 299 cells assessed as... 37252100

Literature References

PubMed DOI Target Context # Activities
37252100 10.1039/d3md00055a No relevant target 3
37252100 10.1039/d3md00055a Unchecked 2
37252100 10.1039/d3md00055a Influenza A virus 2
37252100 10.1039/d3md00055a Yellow fever virus 1
37252100 10.1039/d3md00055a Z-138 1
37252100 10.1039/d3md00055a K562 1
37252100 10.1039/d3md00055a HL-60 1
37252100 10.1039/d3md00055a NCI-H460 1
37252100 10.1039/d3md00055a HCT-116 1
37252100 10.1039/d3md00055a CAPAN-1 1
37252100 10.1039/d3md00055a LN-229 1
37252100 10.1039/d3md00055a Sindbis virus 1
37252100 10.1039/d3md00055a Zika virus 1
37252100 10.1039/d3md00055a HEL 299 1
37252100 10.1039/d3md00055a Human alphaherpesvirus 1 1
37252100 10.1039/d3md00055a Respiratory syncytial virus 1
37252100 10.1039/d3md00055a Influenza B virus 1
37252100 10.1039/d3md00055a Human coronavirus OC43 1
37252100 10.1039/d3md00055a Human coronavirus 229E 1
37252100 10.1039/d3md00055a MDCK 1

Data from ChEMBL 36 via Core Engine