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Compound Detail

CHEMBL4444879

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O=c1c2ncn(CCC(CO)CO)c2nc2[nH]c(-c3ccc(O)cc3)cn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4444879
Phase Preclinical
Structure Type MOL
InChI Key DGJWZPZJRVTQDJ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

369.4
MW (Da)
0.74
ALogP
8
HBA
4
HBD
128.7
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19N5O4
MW 369.38
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.16

Activity Summary

EC50 3 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 2
CHEMBL370
 EC50 5.64 5.64 2300.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 5.12 5.12 7600.0 1
Human alphaherpesvirus 3
CHEMBL613132
 EC50 5.02 5.02 9600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 2 EC50 = 2300.0 nM 5.64 Antiviral activity against herpes simplex virus 2 G infected in HEL cells assess... 30738653
Human alphaherpesvirus 1 EC50 = 7600.0 nM 5.12 Antiviral activity against herpes simplex virus 1 KOS infected in HEL cells asse... 30738653
Human alphaherpesvirus 3 EC50 = 9600.0 nM 5.02 Antiviral activity against Varicella-zoster virus Oka harboring thymidine kinase... 30738653

Literature References

PubMed DOI Target Context # Activities
30738653 10.1016/j.bmc.2019.02.005 Human alphaherpesvirus 1 2
30738653 10.1016/j.bmc.2019.02.005 Human alphaherpesvirus 3 2
30738653 10.1016/j.bmc.2019.02.005 Human betaherpesvirus 5 2
30738653 10.1016/j.bmc.2019.02.005 Unchecked 2
30738653 10.1016/j.bmc.2019.02.005 Human alphaherpesvirus 2 1
30738653 10.1016/j.bmc.2019.02.005 HEL 1
30738653 10.1016/j.bmc.2019.02.005 TERT-RPE1 1
30738653 10.1016/j.bmc.2019.02.005 CAPAN-1 1
30738653 10.1016/j.bmc.2019.02.005 NCI-H460 1
30738653 10.1016/j.bmc.2019.02.005 HL-60 1
30738653 10.1016/j.bmc.2019.02.005 K562 1
30738653 10.1016/j.bmc.2019.02.005 Z-138 1

Data from ChEMBL 36 via Core Engine