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Compound Detail

CHEMBL3786405

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C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(NCc4cccc(Cl)c4)nc(Cl)nc32)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3786405
Phase Preclinical
Structure Type MOL
InChI Key MIDNAHSJXLNKMX-MEQBGZRUSA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

450.3
MW (Da)
1.36
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.34
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17Cl2N5O4
MW 450.28
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.05

Activity Summary

IC50 3 meas. best 4.66
EC50 2 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 3
CHEMBL613132
 EC50 5.33 5.33 4680.0 2
CCRF-CEM
CHEMBL382
 IC50 4.66 4.66 22000.0 1
HeLa
CHEMBL399
 IC50 4.37 4.37 43000.0 1
L1210
CHEMBL386
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 3 EC50 = 4680.0 nM 5.33 Antiviral activity against VZV Oka 26965865
Human alphaherpesvirus 3 EC50 = 4680.0 nM 5.33 Antiviral activity against thymidine kinase deficient VZV 07-1 26965865
CCRF-CEM IC50 = 22000.0 nM 4.66 Cytostatic activity against human CEM cells after 72 hrs by Coulter counter meth... 26965865
HeLa IC50 = 43000.0 nM 4.37 Cytostatic activity against human HeLa cells after 72 hrs by Coulter counter met... 26965865
L1210 IC50 = 50000.0 nM 4.3 Cytostatic activity against mouse L1210 cells after 48 hrs by Coulter counter me... 26965865

Literature References

PubMed DOI Target Context # Activities
26965865 10.1016/j.bmcl.2016.03.005 Human alphaherpesvirus 2 2
26965865 10.1016/j.bmcl.2016.03.005 Human alphaherpesvirus 1 2
26965865 10.1016/j.bmcl.2016.03.005 Human betaherpesvirus 5 2
26965865 10.1016/j.bmcl.2016.03.005 Human alphaherpesvirus 3 2
26965865 10.1016/j.bmcl.2016.03.005 Influenza A virus 2
26965865 10.1016/j.bmcl.2016.03.005 Human immunodeficiency virus 1 2
26965865 10.1016/j.bmcl.2016.03.005 Adenosine receptor A3 1
26965865 10.1016/j.bmcl.2016.03.005 HeLa 1
26965865 10.1016/j.bmcl.2016.03.005 CCRF-CEM 1
26965865 10.1016/j.bmcl.2016.03.005 L1210 1
26965865 10.1016/j.bmcl.2016.03.005 Human immunodeficiency virus 2 1
26965865 10.1016/j.bmcl.2016.03.005 Punta Toro virus 1
26965865 10.1016/j.bmcl.2016.03.005 NON-PROTEIN TARGET 1
26965865 10.1016/j.bmcl.2016.03.005 Sindbis virus 1
26965865 10.1016/j.bmcl.2016.03.005 Influenza B virus 1
26965865 10.1016/j.bmcl.2016.03.005 Human respirovirus 3 1
26965865 10.1016/j.bmcl.2016.03.005 Coxsackievirus B4 1
26965865 10.1016/j.bmcl.2016.03.005 Vesicular stomatitis virus 1
26965865 10.1016/j.bmcl.2016.03.005 Respiratory syncytial virus 1
26965865 10.1016/j.bmcl.2016.03.005 Human adenovirus 2 1

Data from ChEMBL 36 via Core Engine