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Compound Detail

CHEMBL5180013

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O=c1[nH]c(=O)n([C@@H]2CN[C@H](CO)[C@@H](O)C2)cc1I
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5180013
Phase Preclinical
Structure Type MOL
InChI Key XLUREOZXKQJQPI-ARDNSNSESA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

367.1
MW (Da)
-1.60
ALogP
6
HBA
4
HBD
107.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H14IN3O4
MW 367.14
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.66

Activity Summary

EC50 9 meas. best 4.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 1
CHEMBL377
 EC50 4.47 4.41 34000.0 2
Human alphaherpesvirus 2
CHEMBL370
 EC50 4.35 4.35 45000.0 1
Human alphaherpesvirus 3
CHEMBL613132
 EC50 4.3 4.255 50000.0 2
Vaccinia virus
CHEMBL613493
 EC50 4.3 4.3 50000.0 1
Human adenovirus 2
CHEMBL613715
 EC50 4.3 4.3 50000.0 1
Human betaherpesvirus 5
CHEMBL371
 EC50 4.17 4.145 67000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 1 EC50 = 34000.0 nM 4.47 Antiviral activity against thymidine kinase deficient mutant Acyclovir resistant... 35933787
Human alphaherpesvirus 1 EC50 = 45000.0 nM 4.35 Antiviral activity against HSV-1 KOS infected in HEL cells assessed as reduction... 35933787
Human alphaherpesvirus 2 EC50 = 45000.0 nM 4.35 Antiviral activity against HSV-2 G strain infected in HEL cells assessed as redu... 35933787
Human alphaherpesvirus 3 EC50 = 50000.0 nM 4.3 Antiviral activity against Varicella zoster-virus OKA strain harboring thymidine... 35933787
Vaccinia virus EC50 = 50000.0 nM 4.3 Antiviral activity against Vaccinia virus infected in HEL cells assessed as redu... 35933787
Human adenovirus 2 EC50 = 50000.0 nM 4.3 Antiviral activity against Human adenovirus 2 infected in HEL cells assessed as ... 35933787
Human alphaherpesvirus 3 EC50 = 61000.0 nM 4.21 Antiviral activity against thymidine kinase deficient Varicella zoster-virus O7-... 35933787
Human betaherpesvirus 5 EC50 = 67000.0 nM 4.17 Antiviral activity against Human cytomegalovirus Davis infected in HEL cells ass... 35933787
Human betaherpesvirus 5 EC50 = 76000.0 nM 4.12 Antiviral activity against Human cytomegalovirus AD-169 infected in HEL cells as... 35933787

Literature References

PubMed DOI Target Context # Activities
35933787 10.1016/j.ejmech.2022.114618 Human alphaherpesvirus 1 2
35933787 10.1016/j.ejmech.2022.114618 Human betaherpesvirus 5 2
35933787 10.1016/j.ejmech.2022.114618 Human alphaherpesvirus 3 2
35933787 10.1016/j.ejmech.2022.114618 HEL 1
35933787 10.1016/j.ejmech.2022.114618 Human alphaherpesvirus 2 1
35933787 10.1016/j.ejmech.2022.114618 Vaccinia virus 1
35933787 10.1016/j.ejmech.2022.114618 Human adenovirus 2 1

Data from ChEMBL 36 via Core Engine