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Compound Detail

CHEMBL98778

2'-ETHYNYL-D-CYTIDINE
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C#C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL98778
Name 2'-ETHYNYL-D-CYTIDINE
Phase Preclinical
Structure Type MOL
InChI Key LMPQMWCSENOFHW-PNHWDRBUSA-N
6
Targets
20
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

267.2
MW (Da)
-2.56
ALogP
8
HBA
4
HBD
130.8
PSA (Ų)
0.43
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 C11H13N3O5
MW 267.24
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 1.39

Activity Summary

EC50 20 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poliovirus 1
CHEMBL613556
 EC50 4.75 4.6657 18000.0 7
Human poliovirus 1 strain Sabin
CHEMBL2366966
 EC50 4.64 4.605 23000.0 2
Respiratory syncytial virus
CHEMBL612679
 EC50 4.64 4.64 23000.0 1
Coxsackievirus B2
CHEMBL613202
 EC50 4.64 4.605 23000.0 4
Coxsackievirus B5
CHEMBL613555
 EC50 4.57 4.5575 27000.0 4
Bovine viral diarrhea virus 1
CHEMBL612571
 EC50 4.42 4.42 38000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poliovirus 1 EC50 = 18000.0 nM 4.75 Antiviral activity against Human poliovirus 1 strain Sabin infected African gree... -
Poliovirus 1 EC50 = 18000.0 nM 4.75 Antiviral activity against Human poliovirus 1 strain Sabin infected African gree... -
Poliovirus 1 EC50 = 23000.0 nM 4.64 Antiviral activity against Polio virus type1 Sabin strain Chat infected in afric... 20359898
Poliovirus 1 EC50 = 23000.0 nM 4.64 Antiviral activity against Human poliovirus 1 strain Sabin Chat infected in afri... 22047799
Poliovirus 1 EC50 = 23000.0 nM 4.64 Antiviral activity against Polio virus type 1 strain sabin ATCC VR-1562 infected... 22513121
Coxsackievirus B2 EC50 = 23000.0 nM 4.64 Antiviral activity against Human coxsackievirus B2 infected African green monkey... -
Coxsackievirus B2 EC50 = 23000.0 nM 4.64 Antiviral activity against Human coxsackievirus B2 infected in African green mon... -
Human poliovirus 1 strain Sabin EC50 = 23000.0 nM 4.64 Antiviral activity against Poliovirus 1 strain Sabin ATCC VR-1562 infected in Ve... 25014745
Respiratory syncytial virus EC50 = 23000.0 nM 4.64 Antiviral activity against RSVA2 ATCC VR-1540 infected in african green monkey V... 26479028
Poliovirus 1 EC50 = 23000.0 nM 4.64 Antiviral activity against Human poliovirus 1 strain Sabin infected in Vero 76 c... 27161176
Poliovirus 1 EC50 = 25000.0 nM 4.6 Antiviral activity against Human poliovirus 1 Sabin infected in african green mo... 26443549
Coxsackievirus B2 EC50 = 27000.0 nM 4.57 Antiviral activity against Human coxsackievirus B2 Ohio-1 infected in african gr... 20359898
Coxsackievirus B5 EC50 = 27000.0 nM 4.57 Antiviral activity against Human coxsackievirus B5 Ohio-1 infected in african gr... 22047799
Coxsackievirus B5 EC50 = 27000.0 nM 4.57 Antiviral activity against Coxsackie virus type B5 Ohio-1 ATCC VR-29 infected in... 22513121
Coxsackievirus B5 EC50 = 27000.0 nM 4.57 Antiviral activity against Coxsackievirus B5 Faulkner (ATCC VR-185) infected in ... 25014745
Human poliovirus 1 strain Sabin EC50 = 27000.0 nM 4.57 Antiviral activity against Human poliovirus 1 strain Sabin 1 virus infected in a... 26479028
Coxsackievirus B2 EC50 = 27000.0 nM 4.57 Antiviral activity against CVB-2 infected in Vero 76 cells after 3 days by cryst... 27161176
Coxsackievirus B5 EC50 = 30000.0 nM 4.52 Antiviral activity against human CVB5 infected in african green monkey Vero76 ce... 26443549
Bovine viral diarrhea virus 1 EC50 = 38000.0 nM 4.42 Antiviral activity against Bovine viral diarrhea virus NADL infected in MDBK cel... 20359898
Bovine viral diarrhea virus 1 EC50 = 38000.0 nM 4.42 Antiviral activity against BVDV infected in MDBK cells assessed as inhibition of... 26443549

Literature References

PubMed DOI Target Context # Activities
26443549 10.1016/j.bmc.2015.09.035 ADMET 3
26443549 10.1016/j.bmc.2015.09.035 Unchecked 3
27161176 10.1016/j.ejmech.2016.03.080 ADMET 2
20359898 10.1016/j.bmc.2010.02.037 ADMET 2
20359898 10.1016/j.bmc.2010.02.037 Respiratory syncytial virus 1
22513121 10.1016/j.ejmech.2012.03.038 Coxsackievirus B5 1
22513121 10.1016/j.ejmech.2012.03.038 Vero 1
22047799 10.1016/j.bmc.2011.10.009 Coxsackievirus B5 1
22047799 10.1016/j.bmc.2011.10.009 Vero 1
20457821 10.1128/aac.00140-10 A549 1
20457821 10.1128/aac.00140-10 dengue virus type 2 1
20359898 10.1016/j.bmc.2010.02.037 Human alphaherpesvirus 1 1
9667977 10.1021/jm9801814 L1210 1
27161176 10.1016/j.ejmech.2016.03.080 Vaccinia virus 1
20359898 10.1016/j.bmc.2010.02.037 MT4 1
20359898 10.1016/j.bmc.2010.02.037 Vero 1
20359898 10.1016/j.bmc.2010.02.037 Bovine viral diarrhea virus 1 1
20359898 10.1016/j.bmc.2010.02.037 Yellow fever virus 1
20359898 10.1016/j.bmc.2010.02.037 Coxsackievirus B2 1
20359898 10.1016/j.bmc.2010.02.037 Poliovirus 1 1

Data from ChEMBL 36 via Core Engine