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Compound Detail

CHEMBL223933

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Nc1nc2c(ncn2/C=C2\CC2(F)CO)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL223933
Phase Preclinical
Structure Type MOL
InChI Key ILGQQKONHVZYNI-GORDUTHDSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

251.2
MW (Da)
-0.35
ALogP
6
HBA
3
HBD
109.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H10FN5O2
MW 251.22
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness 0.11

Activity Summary

IC50 4 meas. best 4.7
EC50 3 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human gammaherpesvirus 4
CHEMBL613124
 IC50 4.7 4.7 20000.0 1
Hepatitis B virus
CHEMBL613497
 IC50 4.7 4.7 20000.0 1
Human gammaherpesvirus 4
CHEMBL613124
 EC50 4.54 4.54 29100.0 2
Human alphaherpesvirus 3
CHEMBL613132
 IC50 4.1 4.1 79600.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 4.05 4.05 90000.0 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis B virus IC50 = 20000.0 nM 4.7 Antiviral activity against Hepatitis B virus 19112024
Human gammaherpesvirus 4 IC50 = 20000.0 nM 4.7 Antiviral activity against Epstein-Barr virus 19112024
Human gammaherpesvirus 4 EC50 = 29100.0 nM 4.54 Inhibition of EBV replication in Daudi cells by DNA hybridization assay 15615545
Human gammaherpesvirus 4 EC50 = 29100.0 nM 4.54 Antiviral activity against Epstein-Barr virus infected in human daudi cells by D... 18082410
Human alphaherpesvirus 3 IC50 = 79600.0 nM 4.1 Antiviral activity against Varicella zoster virus 19112024
Human alphaherpesvirus 1 EC50 = 90000.0 nM 4.05 Inhibition of HSV1 replication in BSC1 cells by ELISA 15615545
Human immunodeficiency virus 1 IC50 = 100000.0 nM 4.0 Antiviral activity against HIV1 19112024

Literature References

PubMed DOI Target Context # Activities
15615545 10.1021/jm040093l HFF 3
15615545 10.1021/jm040093l Human gammaherpesvirus 4 3
15615545 10.1021/jm040093l Human alphaherpesvirus 1 2
15615545 10.1021/jm040093l Human betaherpesvirus 5 2
15615545 10.1021/jm040093l Human alphaherpesvirus 2 2
15615545 10.1021/jm040093l Vero 2
18082410 10.1016/j.bmc.2007.11.082 Human gammaherpesvirus 4 2
19112024 10.1016/j.bmc.2008.11.075 Human immunodeficiency virus 1 1
19112024 10.1016/j.bmc.2008.11.075 Human gammaherpesvirus 4 1
19112024 10.1016/j.bmc.2008.11.075 Human alphaherpesvirus 3 1
19112024 10.1016/j.bmc.2008.11.075 Hepatitis B virus 1
18082410 10.1016/j.bmc.2007.11.082 Unchecked 1
18082410 10.1016/j.bmc.2007.11.082 Daudi 1
15615545 10.1021/jm040093l Hepatitis B virus 1
15615545 10.1021/jm040093l MT2 1
15615545 10.1021/jm040093l Human immunodeficiency virus 1 1
15615545 10.1021/jm040093l Human alphaherpesvirus 3 1
15615545 10.1021/jm040093l CCRF-CEM 1
15615545 10.1021/jm040093l Daudi 1
15615545 10.1021/jm040093l ADMET 1

Data from ChEMBL 36 via Core Engine