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Compound Detail

CHEMBL413063

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O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@]3(CO)C[C@H]23)cc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL413063
Phase Preclinical
Structure Type MOL
InChI Key JFXWLOHKRGMICX-PUZBXXCTSA-N
7
Targets
26
Activities
3
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

317.1
MW (Da)
-0.40
ALogP
5
HBA
3
HBD
95.3
PSA (Ų)
0.69
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 C11H13BrN2O4
MW 317.14
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 1.04

Activity Summary

EC50 22 meas. best 7.02
IC50 2 meas. best 5.91
Ki 2 meas. best 4.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
 EC50 7.02 5.6513 95.0 8
HFF
CHEMBL614071
 EC50 7.02 5.6067 95.0 6
Human alphaherpesvirus 3
CHEMBL613132
 EC50 6.7 6.2667 200.0 6
Human alphaherpesvirus 1
CHEMBL377
 EC50 5.91 5.91 1230.0 1
Human alphaherpesvirus 1
CHEMBL377
 IC50 5.91 5.91 1230.0 1
Human alphaherpesvirus 2
CHEMBL370
 EC50 5.66 5.66 2200.0 1
Human alphaherpesvirus 2
CHEMBL370
 IC50 5.66 5.66 2200.0 1
Thymidine kinase, cytosolic
CHEMBL2883
 Ki 4.16 4.16 69800.0 1
Unchecked
CHEMBL612545
 Ki 4.16 4.16 69800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HFF EC50 = 95.0 nM 7.02 Inhibitory concentration for HSV-1 plaque reduction (VPR) by 50% in HFF cells 14584954
Homo sapiens EC50 = 95.0 nM 7.02 Inhibitory concentration required to reduce HSV-1 induced virus plaque reduction... 14584954
Human alphaherpesvirus 3 EC50 = 200.0 nM 6.7 Antiviral activity against YS strain of thymidine kinase positive(TK+) Varicella... 14584954
Human alphaherpesvirus 3 EC50 = 200.0 nM 6.7 Antiviral activity against OKA strain of thymidine kinase positive(TK+) Varicell... 14584954
Human alphaherpesvirus 3 EC50 = 200.0 nM 6.7 Effective concentration against TK+ Varicella-Zoster Virus (VZV)YS strain 14584954
Human alphaherpesvirus 3 EC50 = 200.0 nM 6.7 Effective concentration against TK+ Varicella-Zoster Virus (VZV) OKA strain 14584954
Homo sapiens EC50 = 378.0 nM 6.42 Inhibitory concentration required to reduce HSV-2 induced virus plaque reduction... 14584954
HFF EC50 = 378.0 nM 6.42 Inhibitory concentration for HSV-2 plaque reduction (VPR) by 50% in HFF cells 14584954
Homo sapiens EC50 = 1230.0 nM 5.91 Inhibitory concentration required to reduce HSV-1 induced cytopathogenic effect ... 14584954
Human alphaherpesvirus 1 EC50 = 1230.0 nM 5.91 Inhibitory concentration required to reduce HSV-1 induced cytopathogenic effect ... 14584954
Human alphaherpesvirus 1 IC50 = 1230.0 nM 5.91 Antiviral activity against Herpes simplex virus 1 19112024
Homo sapiens EC50 = 2010.0 nM 5.7 Inhibitory concentration required to reduce vaccinia virus induced cytopathogeni... 14584954
HFF EC50 = 2010.0 nM 5.7 Inhibitory concentration to reduce vaccinia virus induced cytopathogenic effect ... 14584954
Human alphaherpesvirus 2 EC50 = 2200.0 nM 5.66 Inhibitory concentration required to reduce HSV-2 induced cytopathogenic effect ... 14584954
Human alphaherpesvirus 2 IC50 = 2200.0 nM 5.66 Antiviral activity against Herpes simplex virus 2 19112024
Homo sapiens EC50 = 2200.0 nM 5.66 Inhibitory concentration required to reduce HSV-2 induced cytopathogenic effect ... 14584954
Human alphaherpesvirus 3 EC50 = 4000.0 nM 5.4 Effective concentration against TK- Varicella-Zoster Virus (VZV) YS/R strain 14584954
Human alphaherpesvirus 3 EC50 = 4000.0 nM 5.4 Antiviral activity against YS/R strain of thymidine kinase negative(TK-) Varicel... 14584954
Homo sapiens EC50 = 8190.0 nM 5.09 Inhibitory concentration required to reduce vaccinia virus induced virus plaque ... 14584954
HFF EC50 = 8190.0 nM 5.09 Concentration to reduce vaccinia virus plaque reduction (VPR) by 50% in HFF cell... 14584954

Literature References

PubMed DOI Target Context # Activities
14584954 10.1021/jm030241s HFF 22
14584954 10.1021/jm030241s Homo sapiens 14
14584954 10.1021/jm030241s Human alphaherpesvirus 3 10
14584954 10.1021/jm030241s Unchecked 9
14584954 10.1021/jm030241s NON-PROTEIN TARGET 4
14584954 10.1021/jm030241s Thymidine kinase, cytosolic 2
14584954 10.1021/jm030241s ADMET 1
14584954 10.1021/jm030241s Human alphaherpesvirus 1 1
14584954 10.1021/jm030241s Human alphaherpesvirus 2 1
19112024 10.1016/j.bmc.2008.11.075 Human alphaherpesvirus 2 1
19112024 10.1016/j.bmc.2008.11.075 Human alphaherpesvirus 1 1

Data from ChEMBL 36 via Core Engine