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Compound Detail

CHEMBL146350

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O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@]3(CO)C[C@H]23)cc1/C=C/Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL146350
Phase Preclinical
Structure Type MOL
InChI Key DNFFZQMJVSAHIL-HQVZTPEFSA-N
5
Targets
11
Activities
3
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

343.2
MW (Da)
0.21
ALogP
5
HBA
3
HBD
95.3
PSA (Ų)
0.73
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 C13H15BrN2O4
MW 343.18
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 1.28

Activity Summary

EC50 7 meas. best 8.3
IC50 2 meas. best 5.19
Ki 2 meas. best 4.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 3
CHEMBL613132
 EC50 8.3 8.225 5.0 4
Homo sapiens
CHEMBL372
 EC50 5.19 5.19 6410.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 5.19 5.19 6410.0 1
Human alphaherpesvirus 1
CHEMBL377
 IC50 5.19 5.19 6410.0 1
Thymidine kinase, cytosolic
CHEMBL2883
 Ki 4.2 4.2 62900.0 1
Unchecked
CHEMBL612545
 Ki 4.2 4.2 62900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 3 EC50 = 5.0 nM 8.3 Antiviral activity against OKA strain of thymidine kinase positive(TK+) Varicell... 14584954
Human alphaherpesvirus 3 EC50 = 5.0 nM 8.3 Effective concentration against TK+ Varicella-Zoster Virus (VZV) OKA strain 14584954
Human alphaherpesvirus 3 EC50 = 7.0 nM 8.15 Antiviral activity against YS strain of thymidine kinase positive(TK+) Varicella... 14584954
Human alphaherpesvirus 3 EC50 = 7.0 nM 8.15 Effective concentration against TK+ Varicella-Zoster Virus (VZV)YS strain 14584954
Homo sapiens EC50 = 6410.0 nM 5.19 Inhibitory concentration required to reduce HSV-1 induced cytopathogenic effect ... 14584954
Human alphaherpesvirus 1 EC50 = 6410.0 nM 5.19 Inhibitory concentration required to reduce HSV-1 induced cytopathogenic effect ... 14584954
Human alphaherpesvirus 1 IC50 = 6410.0 nM 5.19 Antiviral activity against Herpes simplex virus 1 19112024
Unchecked Ki = 62900.0 nM 4.2 Inhibition constant against HSV-1 TK 14584954
Thymidine kinase, cytosolic Ki = 62900.0 nM 4.2 Binding affinity constant against HSV-1 thymidine kinase 14584954

Literature References

PubMed DOI Target Context # Activities
14584954 10.1021/jm030241s Human alphaherpesvirus 3 10
14584954 10.1021/jm030241s Homo sapiens 6
14584954 10.1021/jm030241s Unchecked 5
14584954 10.1021/jm030241s HFF 4
14584954 10.1021/jm030241s NON-PROTEIN TARGET 2
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 1 1
19112024 10.1016/j.bmc.2008.11.075 Human alphaherpesvirus 2 1

Data from ChEMBL 36 via Core Engine