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Compound Detail

CHEMBL314382

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O=c1[nH]c(=O)n([C@@H]2CO[C@H](CO)O2)cc1/C=C/Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL314382
Phase Preclinical
Structure Type MOL
InChI Key YNWUIBSEOAWSHW-HIQWKFPQSA-N
3
Targets
7
Activities
1
Assay Types
3
PK Parameters
11
Publications
0
Known Names

Molecular Properties

319.1
MW (Da)
-0.23
ALogP
6
HBA
2
HBD
93.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H11BrN2O5
MW 319.11
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.70

Activity Summary

EC50 7 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 3
CHEMBL613132
 EC50 7.6 7.132 25.0 5
Human gammaherpesvirus 4
CHEMBL613124
 EC50 6.23 6.23 590.0 1
ADMET
CHEMBL612558
 EC50 4.44 4.44 36000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 12733.33 ng.hr.mL-1 Mus musculus
Cmax 22249.38 nM Mus musculus
Tmax 2.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 3 EC50 = 25.0 nM 7.6 Antiviral activity against VZV infected human ARPE-19 cells assessed as reductio... 37140467
Human alphaherpesvirus 3 EC50 = 28.0 nM 7.55 Antiviral activity against VZV expressing ORF57-TS mutant infected human ARPE-19... 37140467
Human alphaherpesvirus 3 EC50 = 70.0 nM 7.16 Effective concentration to show 50% of activity was measured on varicella zoster... 10891113
Human alphaherpesvirus 3 EC50 = 180.0 nM 6.75 Antiviral activity against VZV expressing ORF57-Luc infected human ARPE-19 cells... 37140467
Human alphaherpesvirus 3 EC50 = 250.0 nM 6.6 Antiviral activity against VZV infected HFF cells assessed as reduction in viral... 37140467
Human gammaherpesvirus 4 EC50 = 590.0 nM 6.23 Effective concentration to show 50% of activity was measured on Epstein Barr vir... 10891113
ADMET EC50 = 36000.0 nM 4.44 Effective concentration to show 50% of activity was measured on herpes simplex v... 10891113

Literature References

PubMed DOI Target Context # Activities
37140467 10.1021/acs.jmedchem.3c00545 ADMET 10
37140467 10.1021/acs.jmedchem.3c00545 Human alphaherpesvirus 3 6
- 10.1016/S0960-894X(01)80693-4 Vero 3
10891113 10.1021/jm990543n ADMET 2
10891113 10.1021/jm990543n CCRF-CEM 2
10891113 10.1021/jm990543n Human alphaherpesvirus 3 1
10891113 10.1021/jm990543n Human gammaherpesvirus 4 1
- 10.1016/S0960-894X(01)80693-4 F2002 cell line 1
- 10.1016/S0960-894X(01)80693-4 ADMET 1
37140467 10.1021/acs.jmedchem.3c00545 HFF 1
37140467 10.1021/acs.jmedchem.3c00545 ARPE-19 1

Data from ChEMBL 36 via Core Engine