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Compound Detail

CHEMBL3781624

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

Basic Information

ChEMBL ID CHEMBL3781624
Phase Preclinical
Structure Type MOL
InChI Key IUQIWXDJEJOUKF-UHFFFAOYSA-N
9
Targets
11
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

426.1
MW (Da)
5.27
ALogP
2
HBA
2
HBD
41.1
PSA (Ų)
0.66
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18Br2N2O
MW 426.15
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.28

Activity Summary

EC50 11 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Influenza B virus
CHEMBL613129
 EC50 7.68 7.68 21.0 1
Influenza A virus
CHEMBL613740
 EC50 7.43 7.28 37.0 2
Enterovirus A71
CHEMBL612436
 EC50 7.1 6.82 80.0 2
Coxsackievirus B3
CHEMBL613554
 EC50 6.06 6.06 870.0 1
Coxsackievirus B6
CHEMBL612778
 EC50 6.04 6.04 920.0 1
Coxsackievirus B5
CHEMBL613555
 EC50 6.01 6.01 980.0 1
Coxsackievirus B2
CHEMBL613202
 EC50 5.8 5.8 1570.0 1
Coxsackievirus B1
CHEMBL612677
 EC50 5.58 5.58 2610.0 1
Coxsackievirus B4
CHEMBL612320
 EC50 5.19 5.19 6520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Influenza B virus EC50 = 21.0 nM 7.68 Antiviral activity against Influenza B virus (B/Lee/1940) H1N1 infected in dog M... 35212527
Influenza A virus EC50 = 37.0 nM 7.43 Antiviral activity against influenza A virus H5N1 infected in dog MDCK cells ass... 35212527
Influenza A virus EC50 = 74.0 nM 7.13 Antiviral activity against Influenza A virus (A/PR/8/34) H1N1 infected in dog MD... 35212527
Enterovirus A71 EC50 = 80.0 nM 7.1 Antiviral activity against Human enterovirus 71 infected in monkey African green... 26885567
Enterovirus A71 EC50 = 290.0 nM 6.54 Antiviral activity against Enterovirus 71 infected in human RD cells after 24 to... 26885567
Coxsackievirus B3 EC50 = 870.0 nM 6.06 Antiviral activity against Human coxsackievirus B3 infected in african green mon... 26885567
Coxsackievirus B6 EC50 = 920.0 nM 6.04 Antiviral activity against Human coxsackievirus B6 infected in african green mon... 26885567
Coxsackievirus B5 EC50 = 980.0 nM 6.01 Antiviral activity against Human coxsackievirus B5 infected in african green mon... 26885567
Coxsackievirus B2 EC50 = 1570.0 nM 5.8 Antiviral activity against Human coxsackievirus B2 infected in african green mon... 26885567
Coxsackievirus B1 EC50 = 2610.0 nM 5.58 Antiviral activity against Human coxsackievirus B1 infected in african green mon... 26885567
Coxsackievirus B4 EC50 = 6520.0 nM 5.19 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 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