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Compound Detail

CHEMBL3781846

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CN(C)c1ccc(C(=O)NNc2c(Cl)cccc2Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3781846
Phase Preclinical
Structure Type MOL
InChI Key SMRNMEUYYPVKRP-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

324.2
MW (Da)
3.82
ALogP
3
HBA
2
HBD
44.4
PSA (Ų)
0.84
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 C15H15Cl2N3O
MW 324.21
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.68

Activity Summary

EC50 9 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coxsackievirus B2
CHEMBL613202
 EC50 9.05 9.05 0.9 1
Coxsackievirus B1
CHEMBL612677
 EC50 8.89 8.89 1.3 1
Enterovirus A71
CHEMBL612436
 EC50 7.7 7.61 20.0 2
Influenza A virus
CHEMBL613740
 EC50 7.34 7.34 46.0 1
Coxsackievirus B6
CHEMBL612778
 EC50 6.03 6.03 940.0 1
Coxsackievirus B3
CHEMBL613554
 EC50 6.02 6.02 950.0 1
Coxsackievirus B5
CHEMBL613555
 EC50 5.64 5.64 2270.0 1
Coxsackievirus B4
CHEMBL612320
 EC50 5.59 5.59 2570.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coxsackievirus B2 EC50 = 0.9 nM 9.05 Antiviral activity against Human coxsackievirus B2 infected in african green mon... 26885567
Coxsackievirus B1 EC50 = 1.3 nM 8.89 Antiviral activity against Human coxsackievirus B1 infected in african green mon... 26885567
Enterovirus A71 EC50 = 20.0 nM 7.7 Antiviral activity against Human enterovirus 71 infected in monkey African green... 26885567
Enterovirus A71 EC50 = 30.0 nM 7.52 Antiviral activity against Enterovirus 71 infected in human RD cells after 24 to... 26885567
Influenza A virus EC50 = 46.0 nM 7.34 Antiviral activity against influenza A virus H5N1 infected in dog MDCK cells ass... 35212527
Coxsackievirus B6 EC50 = 940.0 nM 6.03 Antiviral activity against Human coxsackievirus B6 infected in african green mon... 26885567
Coxsackievirus B3 EC50 = 950.0 nM 6.02 Antiviral activity against Human coxsackievirus B3 infected in african green mon... 26885567
Coxsackievirus B5 EC50 = 2270.0 nM 5.64 Antiviral activity against Human coxsackievirus B5 infected in african green mon... 26885567
Coxsackievirus B4 EC50 = 2570.0 nM 5.59 Antiviral activity against Human coxsackievirus B4 infected in african green mon... 26885567

Literature References

PubMed DOI Target Context # Activities
26885567 10.1021/acs.jmedchem.5b01803 Unchecked 4
26885567 10.1021/acs.jmedchem.5b01803 Enterovirus A71 3
26885567 10.1021/acs.jmedchem.5b01803 RD 2
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 Influenza A virus 1
35212527 10.1021/acs.jmedchem.1c01257 MDCK 1
35212527 10.1021/acs.jmedchem.1c01257 ADMET 1

Data from ChEMBL 36 via Core Engine