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Compound Detail

CHEMBL261240

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Nc1nc(N)c2ncn(C[C@@H](CO)OCP(=O)(O)O)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL261240
Phase Preclinical
Structure Type MOL
InChI Key XGTJCNSZEASLLL-YFKPBYRVSA-N
9
Targets
21
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

318.2
MW (Da)
-1.50
ALogP
9
HBA
5
HBD
182.6
PSA (Ų)
0.39
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 C9H15N6O5P
MW 318.23
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.01

Activity Summary

EC50 20 meas. best 8.09
IC50 1 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human betaherpesvirus 5
CHEMBL371
 EC50 8.09 6.2225 8.2 4
Camelpox virus
CHEMBL613332
 EC50 6.7 6.235 200.0 4
Vaccinia virus
CHEMBL613493
 EC50 6.3 6.3 500.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 5.87 5.705 1350.0 2
Plasmodium falciparum
CHEMBL364
 IC50 5.68 5.68 2100.0 1
Human alphaherpesvirus 2
CHEMBL370
 EC50 5.55 5.55 2830.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.2 5.1175 6300.0 4
Human betaherpesvirus 6
CHEMBL613496
 EC50 4.75 4.75 17600.0 1
Simian virus 40
CHEMBL613051
 EC50 4.47 4.37 33600.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human betaherpesvirus 5 EC50 = 8.2 nM 8.09 Antiviral activity against acyclovir-resistant VZV 07/1 infected in HEL assessed... 20809641
Camelpox virus EC50 = 200.0 nM 6.7 Antiviral activity against Camelpox virus CML1 infected in HEL299 cells assessed... 17893157
Human betaherpesvirus 5 EC50 = 220.0 nM 6.66 Antiviral activity against acyclovir-resistant VZV OKA infected in HEL assessed ... 20809641
Vaccinia virus EC50 = 500.0 nM 6.3 Antiviral activity against Vaccinia virus infected in HEL assessed as reduction ... 20809641
Camelpox virus EC50 = 600.0 nM 6.22 Antiviral activity against Camelpox virus CML14 infected in HEL299 cells assesse... 17893157
Camelpox virus EC50 = 800.0 nM 6.1 Antiviral activity against Camelpox virus CML1 infected in human PHK assessed as... 17893157
Camelpox virus EC50 = 1200.0 nM 5.92 Antiviral activity against Camelpox virus CML14 infected in human PHK assessed a... 17893157
Human alphaherpesvirus 1 EC50 = 1350.0 nM 5.87 Antiviral activity against acyclovir-resistant HSV1 KOS infected in HEL assessed... 20809641
Plasmodium falciparum IC50 = 2100.0 nM 5.68 Antimalarial activity against synchronized Plasmodium falciparum K1 ring form in... 30964283
Human alphaherpesvirus 2 EC50 = 2830.0 nM 5.55 Antiviral activity against acyclovir-resistant HSV2 strain G infected in HEL ass... 20809641
Human alphaherpesvirus 1 EC50 = 2860.0 nM 5.54 Antiviral activity against HSV1 KOS infected in HEL assessed as reduction in vir... 20809641
NON-PROTEIN TARGET EC50 = 6300.0 nM 5.2 Antiviral activity against Murine polyomavirus 2PTA2 in mouse UC1B cells assesse... 17420214
Human betaherpesvirus 5 EC50 = 6400.0 nM 5.19 Antiviral activity against Human cytomegalovirus Davis infected in HEL assessed ... 20809641
NON-PROTEIN TARGET EC50 = 7200.0 nM 5.14 Antiviral activity against Murine polyomavirus MN/RDE Toronto in mouse UC1B cell... 17420214
NON-PROTEIN TARGET EC50 = 8200.0 nM 5.09 Antiviral activity against Murine polyomavirus PTA in mouse UC1B cells assessed ... 17420214
NON-PROTEIN TARGET EC50 = 9100.0 nM 5.04 Antiviral activity against Murine polyomavirus LID1 ATCC VR-252 in mouse UC1B ce... 17420214
Human betaherpesvirus 5 EC50 = 11200.0 nM 4.95 Antiviral activity against Human cytomegalovirus AD169 infected in HEL assessed ... 20809641
Human betaherpesvirus 6 EC50 = 17600.0 nM 4.75 Antiviral activity against Human herpesvirus 6 infected in HEL assessed as reduc... 20809641
Simian virus 40 EC50 = 33600.0 nM 4.47 Antiviral activity against Simian virus 40 PML1 EK in african green monkey BSC1 ... 17420214
Simian virus 40 EC50 = 47100.0 nM 4.33 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 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
20809641 10.1021/jm901828c Human betaherpesvirus 5 4
17420214 10.1128/aac.01422-06 Simian virus 40 3
17420214 10.1128/aac.01422-06 ADMET 2
20809641 10.1021/jm901828c Human alphaherpesvirus 1 2
20809641 10.1021/jm901828c HEL 2
20809641 10.1021/jm901828c Human alphaherpesvirus 2 1
20809641 10.1021/jm901828c ADMET 1
20809641 10.1021/jm901828c Human betaherpesvirus 6 1
20809641 10.1021/jm901828c Vaccinia virus 1
30964283 10.1021/acs.jmedchem.9b00182 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine