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Compound Detail

CHEMBL219724

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Nc1ncn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL219724
Phase Preclinical
Structure Type MOL
InChI Key JEYKGEGRFZIHCQ-YFKPBYRVSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

280.2
MW (Da)
-2.27
ALogP
8
HBA
4
HBD
160.8
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H13N4O6P
MW 280.18
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.08

Activity Summary

EC50 11 meas. best 5.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.02 4.8825 9600.0 4
Camelpox virus
CHEMBL613332
 EC50 5.01 4.9175 9700.0 4
Simian virus 40
CHEMBL613051
 EC50 4.84 4.8067 14600.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 9600.0 nM 5.02 Antiviral activity against Murine polyomavirus MN/RDE Toronto in mouse UC1B cell... 17420214
Camelpox virus EC50 = 9700.0 nM 5.01 Antiviral activity against Camelpox virus CML14 infected in human PHK assessed a... 17893157
Camelpox virus EC50 = 12000.0 nM 4.92 Antiviral activity against Camelpox virus CML14 infected in HEL299 cells assesse... 17893157
Camelpox virus EC50 = 12300.0 nM 4.91 Antiviral activity against Camelpox virus CML1 infected in HEL299 cells assessed... 17893157
NON-PROTEIN TARGET EC50 = 13900.0 nM 4.86 Antiviral activity against Murine polyomavirus PTA in mouse UC1B cells assessed ... 17420214
NON-PROTEIN TARGET EC50 = 13900.0 nM 4.86 Antiviral activity against Murine polyomavirus 2PTA2 in mouse UC1B cells assesse... 17420214
Simian virus 40 EC50 = 14600.0 nM 4.84 Antiviral activity against Simian virus 40 PML1 EK in african green monkey BSC1 ... 17420214
Camelpox virus EC50 = 14800.0 nM 4.83 Antiviral activity against Camelpox virus CML1 infected in human PHK assessed as... 17893157
NON-PROTEIN TARGET EC50 = 16100.0 nM 4.79 Antiviral activity against Murine polyomavirus LID1 ATCC VR-252 in mouse UC1B ce... 17420214
Simian virus 40 EC50 = 16100.0 nM 4.79 Antiviral activity against Simian virus 40 A2895 in african green monkey BSC1 ce... 17420214
Simian virus 40 EC50 = 16100.0 nM 4.79 Antiviral activity against Simian virus 40 PML2 DAR in african green monkey BSC1... 17420214

Literature References

PubMed DOI Target Context # Activities
17893157 10.1128/aac.00838-07 Camelpox virus 16
17420214 10.1128/aac.01422-06 Unchecked 7
17893157 10.1128/aac.00838-07 ADMET 5
17948980 10.1021/jm0707166 HEL 4
17420214 10.1128/aac.01422-06 NON-PROTEIN TARGET 4
17948980 10.1021/jm0707166 NON-PROTEIN TARGET 4
17893157 10.1128/aac.00838-07 Unchecked 4
17298047 10.1021/jm061281+ ADMET 3
17420214 10.1128/aac.01422-06 Simian virus 40 3
17298047 10.1021/jm061281+ HEL 2
17948980 10.1021/jm0707166 Human betaherpesvirus 5 2
17298047 10.1021/jm061281+ Human betaherpesvirus 5 2
17298047 10.1021/jm061281+ Vesicular stomatitis virus 2
17298047 10.1021/jm061281+ Coxsackievirus B4 2
17948980 10.1021/jm0707166 Vesicular stomatitis virus 2
17298047 10.1021/jm061281+ Human alphaherpesvirus 3 2
17948980 10.1021/jm0707166 Human alphaherpesvirus 3 2
17298047 10.1021/jm061281+ Human alphaherpesvirus 2 2
17948980 10.1021/jm0707166 Coxsackievirus B4 2
17948980 10.1021/jm0707166 Human alphaherpesvirus 2 2

Data from ChEMBL 36 via Core Engine