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Compound Detail

CHEMBL392630

CYCLIC CIDOFOVIR
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Nc1ccn(C[C@H]2COP(=O)(O)CO2)c(=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL392630
Name CYCLIC CIDOFOVIR
Phase Preclinical
Structure Type MOL
InChI Key YXQUGSXUDFTPLL-LURJTMIESA-N
7
Targets
22
Activities
2
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

261.2
MW (Da)
-0.62
ALogP
7
HBA
2
HBD
116.7
PSA (Ų)
0.68
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 C8H12N3O5P
MW 261.17
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.08

Activity Summary

EC50 11 meas. best 5.21
IC50 11 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human betaherpesvirus 5
CHEMBL371
 IC50 6.6 6.6 250.0 2
Camelpox virus
CHEMBL613332
 EC50 5.21 5.1125 6100.0 4
Simian virus 40
CHEMBL613051
 EC50 4.73 4.6867 18500.0 3
Vaccinia virus
CHEMBL613493
 IC50 4.68 4.4933 21000.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.52 4.52 30000.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.46 4.3275 34900.0 4
Human alphaherpesvirus 1
CHEMBL377
 IC50 4.3 4.3 50000.0 1
Cowpox virus
CHEMBL612672
 IC50 4.29 4.29 51000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 472.2 ng.hr.mL-1 Rattus norvegicus
AUC 304.6 ng.hr.mL-1 Rattus norvegicus
F 100.0 % Rattus norvegicus
F 2.2 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human betaherpesvirus 5 IC50 = 250.0 nM 6.6 Antiviral activity against HCMV Towne infected in HFF cells incubated for 10 day... 21812420
Human betaherpesvirus 5 IC50 = 250.0 nM 6.6 Antiviral activity against Human cytomegalovirus Towne infected in HFF cells ass... 21641218
Camelpox virus EC50 = 6100.0 nM 5.21 Antiviral activity against Camelpox virus CML1 infected in HEL299 cells assessed... 17893157
Camelpox virus EC50 = 7200.0 nM 5.14 Antiviral activity against Camelpox virus CML1 infected in human PHK assessed as... 17893157
Camelpox virus EC50 = 8800.0 nM 5.06 Antiviral activity against Camelpox virus CML14 infected in HEL299 cells assesse... 17893157
Camelpox virus EC50 = 9100.0 nM 5.04 Antiviral activity against Camelpox virus CML14 infected in human PHK assessed a... 17893157
Simian virus 40 EC50 = 18500.0 nM 4.73 Antiviral activity against Simian virus 40 PML2 DAR in african green monkey BSC1... 17420214
Simian virus 40 EC50 = 20800.0 nM 4.68 Antiviral activity against Simian virus 40 PML1 EK in african green monkey BSC1 ... 17420214
Vaccinia virus IC50 = 21000.0 nM 4.68 Antiviral activity against Vaccinia virus 19112024
Simian virus 40 EC50 = 22200.0 nM 4.65 Antiviral activity against Simian virus 40 A2895 in african green monkey BSC1 ce... 17420214
NON-PROTEIN TARGET IC50 = 30000.0 nM 4.52 Antiviral activity against Cowpox virus Brighton infected in HFF cells assessed ... 21641218
NON-PROTEIN TARGET IC50 = 30000.0 nM 4.52 Antiviral activity against Cowpox virus Brighton infected in HFF cells incubated... 21812420
NON-PROTEIN TARGET EC50 = 34900.0 nM 4.46 Antiviral activity against Murine polyomavirus MN/RDE Toronto in mouse UC1B cell... 17420214
Vaccinia virus IC50 = 40000.0 nM 4.4 Antiviral activity against Vaccinia virus Copenhagen infected in HFF cells asses... 21641218
Vaccinia virus IC50 = 40000.0 nM 4.4 Antiviral activity against Vaccinia virus Copenhagen infected in HFF cells incub... 21812420
NON-PROTEIN TARGET EC50 = 42000.0 nM 4.38 Antiviral activity against Murine polyomavirus LID1 ATCC VR-252 in mouse UC1B ce... 17420214
Human alphaherpesvirus 1 IC50 = 50000.0 nM 4.3 Antiviral activity against HSV1 KOS infected in HFF cells incubated for 3 days b... 21812420
Cowpox virus IC50 = 51000.0 nM 4.29 Antiviral activity against Cowpox virus 19112024
NON-PROTEIN TARGET EC50 = 54400.0 nM 4.26 Antiviral activity against Murine polyomavirus PTA in mouse UC1B cells assessed ... 17420214
NON-PROTEIN TARGET EC50 = 61200.0 nM 4.21 Antiviral activity against Murine polyomavirus 2PTA2 in mouse UC1B cells assesse... 17420214

Literature References

PubMed DOI Target Context # Activities
17893157 10.1128/aac.00838-07 Camelpox virus 12
17420214 10.1128/aac.01422-06 Unchecked 7
17161946 10.1016/j.bmcl.2006.11.012 No relevant target 5
17420214 10.1128/aac.01422-06 NON-PROTEIN TARGET 4
17893157 10.1128/aac.00838-07 Unchecked 4
17893157 10.1128/aac.00838-07 ADMET 4
17161946 10.1016/j.bmcl.2006.11.012 Rattus norvegicus 4
17948980 10.1021/jm0707166 HEL 4
17420214 10.1128/aac.01422-06 Simian virus 40 3
17948980 10.1021/jm0707166 Human betaherpesvirus 5 2
17420214 10.1128/aac.01422-06 ADMET 2
17948980 10.1021/jm0707166 Coxsackievirus B4 2
17948980 10.1021/jm0707166 Vesicular stomatitis virus 2
10929807 10.1006/abio.2000.4633 Solute carrier family 22 member 6 2
17948980 10.1021/jm0707166 Human alphaherpesvirus 3 2
17948980 10.1021/jm0707166 Human alphaherpesvirus 2 2
17948980 10.1021/jm0707166 Human immunodeficiency virus 1 1
17948980 10.1021/jm0707166 Vaccinia virus 1
17161946 10.1016/j.bmcl.2006.11.012 ADMET 1
17161946 10.1016/j.bmcl.2006.11.012 HFF 1

Data from ChEMBL 36 via Core Engine