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Compound Detail

CHEMBL3325823

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Clc1cc2nc(Cc3ccc(Br)cc3)n(C[C@@H]3CCCN4CCCC[C@H]34)c2cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3325823
Phase Preclinical
Structure Type MOL
InChI Key IZXQYYWCCAQUAK-HTAPYJJXSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

507.3
MW (Da)
6.96
ALogP
3
HBA
0
HBD
21.1
PSA (Ų)
0.38
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26BrCl2N3
MW 507.30
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.86

Activity Summary

EC50 2 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Respiratory syncytial virus
CHEMBL612679
 EC50 5.05 5.05 9000.0 1
Coxsackievirus B5
CHEMBL613555
 EC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Respiratory syncytial virus EC50 = 9000.0 nM 5.05 Antiviral activity against Respiratory syncytial virus infected in african green... 25082514
Coxsackievirus B5 EC50 = 50000.0 nM 4.3 Antiviral activity against Coxsackievirus B5 infected in african green monkey Ve... 25082514

Literature References

PubMed DOI Target Context # Activities
25082514 10.1016/j.bmc.2014.06.043 ADMET 2
25082514 10.1016/j.bmc.2014.06.043 Unchecked 2
25082514 10.1016/j.bmc.2014.06.043 MT4 1
25082514 10.1016/j.bmc.2014.06.043 Human immunodeficiency virus 1 1
25082514 10.1016/j.bmc.2014.06.043 Bovine viral diarrhea virus 1 1
25082514 10.1016/j.bmc.2014.06.043 NON-PROTEIN TARGET 1
25082514 10.1016/j.bmc.2014.06.043 Yellow fever virus 1
25082514 10.1016/j.bmc.2014.06.043 Reovirus sp. 1
25082514 10.1016/j.bmc.2014.06.043 Coxsackievirus B5 1
25082514 10.1016/j.bmc.2014.06.043 Poliovirus 1 1
25082514 10.1016/j.bmc.2014.06.043 Respiratory syncytial virus 1
25082514 10.1016/j.bmc.2014.06.043 Vesicular stomatitis virus 1
25082514 10.1016/j.bmc.2014.06.043 Vaccinia virus 1
25082514 10.1016/j.bmc.2014.06.043 Human alphaherpesvirus 1 1

Data from ChEMBL 36 via Core Engine