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Compound Detail

CHEMBL3779938

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CN(C)c1ccc(C(=O)NNc2c(Br)cccc2Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3779938
Phase Preclinical
Structure Type MOL
InChI Key FZXIODIQNGQPRE-UHFFFAOYSA-N
9
Targets
11
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

413.1
MW (Da)
4.03
ALogP
3
HBA
2
HBD
44.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15Br2N3O
MW 413.11
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.39

Activity Summary

EC50 11 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coxsackievirus B2
CHEMBL613202
 EC50 9.3 9.3 0.5 1
Coxsackievirus B1
CHEMBL612677
 EC50 8.3 8.3 5.0 1
Influenza B virus
CHEMBL613129
 EC50 7.85 7.85 14.0 1
Coxsackievirus B6
CHEMBL612778
 EC50 7.7 7.7 20.0 1
Enterovirus A71
CHEMBL612436
 EC50 7.52 7.34 30.0 2
Coxsackievirus B3
CHEMBL613554
 EC50 7.52 7.52 30.0 1
Influenza A virus
CHEMBL613740
 EC50 7.51 6.925 31.0 2
Coxsackievirus B5
CHEMBL613555
 EC50 7.22 7.22 60.0 1
Coxsackievirus B4
CHEMBL612320
 EC50 6.47 6.47 340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coxsackievirus B2 EC50 = 0.5 nM 9.3 Antiviral activity against Human coxsackievirus B2 infected in african green mon... 26885567
Coxsackievirus B1 EC50 = 5.0 nM 8.3 Antiviral activity against Human coxsackievirus B1 infected in african green mon... 26885567
Influenza B virus EC50 = 14.0 nM 7.85 Antiviral activity against Influenza B virus (B/Lee/1940) H1N1 infected in dog M... 35212527
Coxsackievirus B6 EC50 = 20.0 nM 7.7 Antiviral activity against Human coxsackievirus B6 infected in african green mon... 26885567
Coxsackievirus B3 EC50 = 30.0 nM 7.52 Antiviral activity against Human coxsackievirus B3 infected in african green mon... 26885567
Enterovirus A71 EC50 = 30.0 nM 7.52 Antiviral activity against Human enterovirus 71 infected in monkey African green... 26885567
Influenza A virus EC50 = 31.0 nM 7.51 Antiviral activity against influenza A virus H5N1 infected in dog MDCK cells ass... 35212527
Coxsackievirus B5 EC50 = 60.0 nM 7.22 Antiviral activity against Human coxsackievirus B5 infected in african green mon... 26885567
Enterovirus A71 EC50 = 70.0 nM 7.16 Antiviral activity against Enterovirus 71 infected in human RD cells after 24 to... 26885567
Coxsackievirus B4 EC50 = 340.0 nM 6.47 Antiviral activity against Human coxsackievirus B4 infected in african green mon... 26885567
Influenza A virus EC50 = 461.0 nM 6.34 Antiviral activity against Influenza A virus (A/PR/8/34) H1N1 infected in dog MD... 35212527

Literature References

PubMed DOI Target Context # Activities
26885567 10.1021/acs.jmedchem.5b01803 Enterovirus A71 2
26885567 10.1021/acs.jmedchem.5b01803 Unchecked 2
35212527 10.1021/acs.jmedchem.1c01257 Influenza A virus 2
26885567 10.1021/acs.jmedchem.5b01803 RD 1
26885567 10.1021/acs.jmedchem.5b01803 Coxsackievirus B3 1
26885567 10.1021/acs.jmedchem.5b01803 Coxsackievirus B4 1
26885567 10.1021/acs.jmedchem.5b01803 Coxsackievirus B5 1
26885567 10.1021/acs.jmedchem.5b01803 Coxsackievirus B6 1
26885567 10.1021/acs.jmedchem.5b01803 Vero 1
26885567 10.1021/acs.jmedchem.5b01803 Coxsackievirus B1 1
26885567 10.1021/acs.jmedchem.5b01803 Coxsackievirus B2 1
35212527 10.1021/acs.jmedchem.1c01257 MDCK 1
35212527 10.1021/acs.jmedchem.1c01257 ADMET 1
35212527 10.1021/acs.jmedchem.1c01257 Influenza B virus 1

Data from ChEMBL 36 via Core Engine