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Compound Detail

CHEMBL112159

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Nc1ncnc2c1ncn2C[C@H]1COP(=O)(O)CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL112159
Phase Preclinical
Structure Type MOL
InChI Key LNUMZUZGQXHRIL-LURJTMIESA-N
9
Targets
19
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

285.2
MW (Da)
-0.03
ALogP
8
HBA
2
HBD
125.4
PSA (Ų)
0.74
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 C9H12N5O4P
MW 285.20
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.15

Activity Summary

EC50 11 meas. best 7.0
IC50 8 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Camelpox virus
CHEMBL613332
 EC50 7.0 6.2525 100.0 4
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.22 6.22 600.0 1
Vaccinia virus
CHEMBL613493
 IC50 6.0 5.195 1000.0 2
Human betaherpesvirus 5
CHEMBL371
 IC50 5.89 5.89 1300.0 1
Human alphaherpesvirus 1
CHEMBL377
 IC50 4.52 4.52 30000.0 1
Simian virus 40
CHEMBL613051
 EC50 4.49 4.4033 32600.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.41 4.285 39000.0 4
Monkeypox virus
CHEMBL613120
 IC50 4.32 4.32 48000.0 1
Cowpox virus
CHEMBL612672
 IC50 4.21 4.21 61000.0 1
HFF
CHEMBL614071
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Camelpox virus EC50 = 100.0 nM 7.0 Antiviral activity against Camelpox virus CML14 infected in HEL299 cells assesse... 17893157
Camelpox virus EC50 = 200.0 nM 6.7 Antiviral activity against Camelpox virus CML1 infected in HEL299 cells assessed... 17893157
NON-PROTEIN TARGET IC50 = 600.0 nM 6.22 Antiviral activity against Cowpox virus Brighton infected in HFF cells incubated... 21812420
Vaccinia virus IC50 = 1000.0 nM 6.0 Antiviral activity against Vaccinia virus Copenhagen infected in HFF cells incub... 21812420
Human betaherpesvirus 5 IC50 = 1300.0 nM 5.89 Antiviral activity against HCMV Towne infected in HFF cells incubated for 10 day... 21812420
Camelpox virus EC50 = 1600.0 nM 5.8 Antiviral activity against Camelpox virus CML1 infected in human PHK assessed as... 17893157
Camelpox virus EC50 = 3100.0 nM 5.51 Antiviral activity against Camelpox virus CML14 infected in human PHK assessed a... 17893157
Human alphaherpesvirus 1 IC50 = 30000.0 nM 4.52 Antiviral activity against HSV1 KOS infected in HFF cells incubated for 3 days b... 21812420
Simian virus 40 EC50 = 32600.0 nM 4.49 Antiviral activity against Simian virus 40 A2895 in african green monkey BSC1 ce... 17420214
Simian virus 40 EC50 = 38300.0 nM 4.42 Antiviral activity against Simian virus 40 PML2 DAR in african green monkey BSC1... 17420214
NON-PROTEIN TARGET EC50 = 39000.0 nM 4.41 Antiviral activity against Murine polyomavirus MN/RDE Toronto in mouse UC1B cell... 17420214
Vaccinia virus IC50 = 41000.0 nM 4.39 Inhibitory concentration required against vaccinia virus in Vero cell culture 15149706
NON-PROTEIN TARGET EC50 = 47400.0 nM 4.32 Antiviral activity against Murine polyomavirus 2PTA2 in mouse UC1B cells assesse... 17420214
Monkeypox virus IC50 = 48000.0 nM 4.32 Inhibitory concentration required against Monkeypox virus in Vero cell culture 15149706
Simian virus 40 EC50 = 49800.0 nM 4.3 Antiviral activity against Simian virus 40 PML1 EK in african green monkey BSC1 ... 17420214
NON-PROTEIN TARGET EC50 = 58600.0 nM 4.23 Antiviral activity against Murine polyomavirus LID1 ATCC VR-252 in mouse UC1B ce... 17420214
Cowpox virus IC50 = 61000.0 nM 4.21 Inhibitory concentration required against Cowpox virus in Vero cell culture 15149706
NON-PROTEIN TARGET EC50 = 65300.0 nM 4.18 Antiviral activity against Murine polyomavirus PTA in mouse UC1B cells assessed ... 17420214
HFF IC50 = 100000.0 nM 4.0 Cytotoxicity against HFF cells after 48 hrs by visual cytotoxicity observation a... 21812420

Literature References

PubMed DOI Target Context # Activities
17893157 10.1128/aac.00838-07 Camelpox virus 11
17420214 10.1128/aac.01422-06 Unchecked 7
17420214 10.1128/aac.01422-06 NON-PROTEIN TARGET 4
17893157 10.1128/aac.00838-07 ADMET 4
17893157 10.1128/aac.00838-07 Unchecked 4
17420214 10.1128/aac.01422-06 Simian virus 40 3
17420214 10.1128/aac.01422-06 ADMET 2
21812420 10.1021/jm2001426 HFF 1
15149706 10.1016/j.bmcl.2003.12.107 Vaccinia virus 1
21812420 10.1021/jm2001426 KB 1
21812420 10.1021/jm2001426 Human betaherpesvirus 5 1
21812420 10.1021/jm2001426 Human alphaherpesvirus 1 1
21812420 10.1021/jm2001426 Vaccinia virus 1
21812420 10.1021/jm2001426 NON-PROTEIN TARGET 1
15149706 10.1016/j.bmcl.2003.12.107 NON-PROTEIN TARGET 1
15149706 10.1016/j.bmcl.2003.12.107 Cowpox virus 1
15149706 10.1016/j.bmcl.2003.12.107 Monkeypox virus 1

Data from ChEMBL 36 via Core Engine