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Compound Detail

CHEMBL1669310

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O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1cn(-c2ccc(Br)cc2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1669310
Phase Preclinical
Structure Type MOL
InChI Key DNWHGCIPTOQAJQ-RRFJBIMHSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

450.2
MW (Da)
0.19
ALogP
9
HBA
3
HBD
135.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16BrN5O5
MW 450.25
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.36

Activity Summary

EC50 7 meas. best 5.58
IC50 3 meas. best 5.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.86 5.86 1370.0 1
CCRF-CEM
CHEMBL382
 IC50 5.75 5.75 1800.0 1
Human alphaherpesvirus 3
CHEMBL613132
 EC50 5.58 5.215 2600.0 2
L1210
CHEMBL386
 IC50 5.34 5.34 4600.0 1
Human betaherpesvirus 5
CHEMBL371
 EC50 4.6 4.475 25000.0 2
Vaccinia virus
CHEMBL613493
 EC50 4.51 4.51 31000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 1370.0 nM 5.86 Cytotoxicity against human HeLa cells after 4 days by coulter counter analysis 21232828
CCRF-CEM IC50 = 1800.0 nM 5.75 Cytotoxicity against human CEM cells after 3 days by coulter counter analysis 21232828
Human alphaherpesvirus 3 EC50 = 2600.0 nM 5.58 Antiviral activity against VZV OKA expressing thymidine kinase infected in HEL c... 21232828
L1210 IC50 = 4600.0 nM 5.34 Cytotoxicity against mouse L1210 cells after 2 days by coulter counter analysis 21232828
Human alphaherpesvirus 3 EC50 = 14000.0 nM 4.85 Antiviral activity against VZV 07-1 infected in HEL cells assessed as inhibition... 21232828
Human betaherpesvirus 5 EC50 = 25000.0 nM 4.6 Antiviral activity against HCMV Davis infected in HEL cells assessed as inhibiti... 21232828
Vaccinia virus EC50 = 31000.0 nM 4.51 Antiviral activity against Vaccinia virus infected in HEL cells assessed as inhi... 21232828
Human betaherpesvirus 5 EC50 = 45000.0 nM 4.35 Antiviral activity against HCMV AD169 infected in HEL cells assessed as inhibiti... 21232828

Literature References

PubMed DOI Target Context # Activities
21232828 10.1016/j.ejmech.2010.12.017 HEL 2
21232828 10.1016/j.ejmech.2010.12.017 Human alphaherpesvirus 3 2
21232828 10.1016/j.ejmech.2010.12.017 Human betaherpesvirus 5 2
21232828 10.1016/j.ejmech.2010.12.017 Human alphaherpesvirus 1 2
21232828 10.1016/j.ejmech.2010.12.017 Vesicular stomatitis virus 2
21232828 10.1016/j.ejmech.2010.12.017 Influenza A virus 2
21232828 10.1016/j.ejmech.2010.12.017 Human immunodeficiency virus 2 1
21232828 10.1016/j.ejmech.2010.12.017 Human immunodeficiency virus 1 1
21232828 10.1016/j.ejmech.2010.12.017 Coxsackievirus B4 1
21232828 10.1016/j.ejmech.2010.12.017 Punta Toro virus 1
21232828 10.1016/j.ejmech.2010.12.017 Sindbis virus 1
21232828 10.1016/j.ejmech.2010.12.017 Mammalian orthoreovirus 1 1
21232828 10.1016/j.ejmech.2010.12.017 Human respirovirus 3 1
21232828 10.1016/j.ejmech.2010.12.017 Influenza B virus 1
21232828 10.1016/j.ejmech.2010.12.017 Human alphaherpesvirus 2 1
21232828 10.1016/j.ejmech.2010.12.017 Vaccinia virus 1
21232828 10.1016/j.ejmech.2010.12.017 L1210 1
21232828 10.1016/j.ejmech.2010.12.017 CCRF-CEM 1
21232828 10.1016/j.ejmech.2010.12.017 HeLa 1

Data from ChEMBL 36 via Core Engine