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Compound Detail

CHEMBL2094094

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C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2094094
Phase Preclinical
Structure Type MOL
InChI Key VVIJADJDBPHCKC-WHNOBIIHSA-N
6
Targets
12
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

291.3
MW (Da)
-1.98
ALogP
9
HBA
4
HBD
139.5
PSA (Ų)
0.47
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 C12H13N5O4
MW 291.27
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 1.09

Activity Summary

IC50 8 meas. best 6.54
EC50 4 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 6.54 6.54 290.0 2
Vaccinia virus
CHEMBL613493
 EC50 6.46 6.46 350.0 2
CCRF-CEM
CHEMBL382
 IC50 6.21 6.21 610.0 2
L1210
CHEMBL386
 IC50 6.16 6.1467 690.0 3
KB
CHEMBL398
 IC50 6.08 6.08 830.0 1
Human alphaherpesvirus 3
CHEMBL613132
 EC50 5.79 5.765 1640.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 290.0 nM 6.54 Cytostatic activity against human HeLa cells after 72 hrs by Coulter counter met... 26965865
HeLa IC50 = 290.0 nM 6.54 Antiproliferative activity against human HeLa cells after 72 hrs by Coulter coun... 30098481
Vaccinia virus EC50 = 350.0 nM 6.46 Antiviral activity against Vaccinia virus Lederle 26965865
Vaccinia virus EC50 = 350.0 nM 6.46 Antiviral activity against Vaccinia virus Lederle infected in HELF cells assesse... 30098481
CCRF-CEM IC50 = 610.0 nM 6.21 Cytostatic activity against human CEM cells after 72 hrs by Coulter counter meth... 26965865
CCRF-CEM IC50 = 610.0 nM 6.21 Antiproliferative activity against human CEM cells after 72 hrs by Coulter count... 30098481
L1210 IC50 = 690.0 nM 6.16 In vitro tumor cell growth inhibitory activity against mouse leukemia L1210 cell... 8960561
L1210 IC50 = 730.0 nM 6.14 Cytostatic activity against mouse L1210 cells after 48 hrs by Coulter counter me... 26965865
L1210 IC50 = 730.0 nM 6.14 Antiproliferative activity against mouse L1210 cells after 48 hrs by Coulter cou... 30098481
KB IC50 = 830.0 nM 6.08 In vitro tumor cell growth inhibitory activity against human nasopharyngeal KB c... 8960561
Human alphaherpesvirus 3 EC50 = 1640.0 nM 5.79 Antiviral activity against thymidine kinase-deficient Varicella Zoster virus 07-... 30098481
Human alphaherpesvirus 3 EC50 = 1820.0 nM 5.74 Antiviral activity against thymidine kinase-deficient Varicella Zoster virus Oka... 30098481

Literature References

PubMed DOI Target Context # Activities
10673097 10.1016/s0960-894x(99)00639-3 Adenosine deaminase 8
30098481 10.1016/j.ejmech.2018.07.062 Human betaherpesvirus 5 2
30098481 10.1016/j.ejmech.2018.07.062 Human alphaherpesvirus 3 2
26965865 10.1016/j.bmcl.2016.03.005 Human alphaherpesvirus 2 2
26965865 10.1016/j.bmcl.2016.03.005 Human alphaherpesvirus 1 2
26965865 10.1016/j.bmcl.2016.03.005 Human betaherpesvirus 5 2
26965865 10.1016/j.bmcl.2016.03.005 Human immunodeficiency virus 1 2
30098481 10.1016/j.ejmech.2018.07.062 Human alphaherpesvirus 1 2
30098481 10.1016/j.ejmech.2018.07.062 Unchecked 2
26965865 10.1016/j.bmcl.2016.03.005 Influenza A virus 2
26965865 10.1016/j.bmcl.2016.03.005 Coxsackievirus B4 1
26965865 10.1016/j.bmcl.2016.03.005 Human immunodeficiency virus 2 1
26965865 10.1016/j.bmcl.2016.03.005 Punta Toro virus 1
26965865 10.1016/j.bmcl.2016.03.005 Sindbis virus 1
26965865 10.1016/j.bmcl.2016.03.005 Influenza B virus 1
26965865 10.1016/j.bmcl.2016.03.005 Human respirovirus 3 1
26965865 10.1016/j.bmcl.2016.03.005 Respiratory syncytial virus 1
26965865 10.1016/j.bmcl.2016.03.005 Human adenovirus 2 1
30098481 10.1016/j.ejmech.2018.07.062 L1210 1
8960561 10.1021/jm960537g KB 1

Data from ChEMBL 36 via Core Engine