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Compound Detail

CHEMBL1669307

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CC(C)(C)c1ccc(-n2cc(-c3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)nn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1669307
Phase Preclinical
Structure Type MOL
InChI Key QIHOCPTVRYLGOP-RCCFBDPRSA-N
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

427.5
MW (Da)
0.72
ALogP
9
HBA
3
HBD
135.3
PSA (Ų)
0.56
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 C21H25N5O5
MW 427.46
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.43

Activity Summary

EC50 3 meas. best 5.11
IC50 3 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 3
CHEMBL613132
 EC50 5.11 4.785 7700.0 2
HeLa
CHEMBL399
 IC50 5.05 5.05 9000.0 1
CCRF-CEM
CHEMBL382
 IC50 4.96 4.96 11000.0 1
L1210
CHEMBL386
 IC50 4.82 4.82 15000.0 1
Vaccinia virus
CHEMBL613493
 EC50 4.43 4.43 37000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 3 EC50 = 7700.0 nM 5.11 Antiviral activity against VZV OKA expressing thymidine kinase infected in HEL c... 21232828
HeLa IC50 = 9000.0 nM 5.05 Cytotoxicity against human HeLa cells after 4 days by coulter counter analysis 21232828
CCRF-CEM IC50 = 11000.0 nM 4.96 Cytotoxicity against human CEM cells after 3 days by coulter counter analysis 21232828
L1210 IC50 = 15000.0 nM 4.82 Cytotoxicity against mouse L1210 cells after 2 days by coulter counter analysis 21232828
Human alphaherpesvirus 3 EC50 = 35000.0 nM 4.46 Antiviral activity against VZV 07-1 infected in HEL cells assessed as inhibition... 21232828
Vaccinia virus EC50 = 37000.0 nM 4.43 Antiviral activity against Vaccinia virus infected in HEL cells assessed as inhi... 21232828

Literature References

PubMed DOI Target Context # Activities
21232828 10.1016/j.ejmech.2010.12.017 Human betaherpesvirus 5 2
21232828 10.1016/j.ejmech.2010.12.017 HEL 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 alphaherpesvirus 3 2
21232828 10.1016/j.ejmech.2010.12.017 Human respirovirus 3 1
21232828 10.1016/j.ejmech.2010.12.017 Human alphaherpesvirus 2 1
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 Influenza B virus 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