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Compound Detail

CHEMBL3142423

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[N-]=[N+]=NC(CCl)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3142423
Phase Preclinical
Structure Type MOL
InChI Key UCPSBDUPEGUDEU-GSLILNRNSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

331.7
MW (Da)
-0.23
ALogP
7
HBA
3
HBD
153.3
PSA (Ų)
0.29
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 C11H14ClN5O5
MW 331.72
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.77

Activity Summary

EC50 9 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
 EC50 7.22 5.9167 60.0 3
Human alphaherpesvirus 1
CHEMBL377
 EC50 7.22 7.22 60.0 1
Anas sp.
CHEMBL612370
 EC50 5.58 5.58 2600.0 1
Human alphaherpesvirus 2
CHEMBL370
 EC50 5.54 5.54 2900.0 1
Human alphaherpesvirus 3
CHEMBL613132
 EC50 5.35 5.35 4500.0 1
Raji
CHEMBL614628
 EC50 4.96 4.96 11100.0 1
Hepatitis B virus
CHEMBL613497
 EC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens EC50 = 60.0 nM 7.22 Inhibitory concentration of the drug against the cytopathic effect for E-377 str... 8394933
Human alphaherpesvirus 1 EC50 = 60.0 nM 7.22 In vitro antiviral activity against Herpes simplex virus type 1 11708924
Anas sp. EC50 = 2600.0 nM 5.58 In vitro antiviral activity against duck hepatitis B virus (DHBV) 11708924
Human alphaherpesvirus 2 EC50 = 2900.0 nM 5.54 In vitro antiviral activity against Herpes simplex virus type 2 11708924
Homo sapiens EC50 = 4500.0 nM 5.35 Inhibitory concentration of the drug against the cytopathic effect for ellen str... 8394933
Human alphaherpesvirus 3 EC50 = 4500.0 nM 5.35 In vitro antiviral activity against Varicella zoster virus 11708924
Homo sapiens EC50 = 6600.0 nM 5.18 Inhibitory concentration of the drug against the cytopathic effect for MS strain... 8394933
Raji EC50 = 11100.0 nM 4.96 Inhibitory concentration of the drug against the antigen production against P3HR... 8394933
Hepatitis B virus EC50 = 15000.0 nM 4.82 Ability to reduce the viral DNA in HBV infected primary duck hepatocytes to 50% 11585457

Literature References

PubMed DOI Target Context # Activities
8394933 10.1021/jm00069a004 Homo sapiens 6
8394933 10.1021/jm00069a004 Raji 1
11708924 10.1021/jm010227k Human alphaherpesvirus 1 1
11708924 10.1021/jm010227k Human alphaherpesvirus 2 1
11708924 10.1021/jm010227k Human alphaherpesvirus 3 1
11708924 10.1021/jm010227k Anas sp. 1
11585457 10.1021/jm010226s Hepatitis B virus 1

Data from ChEMBL 36 via Core Engine