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Compound Detail

CHEMBL261691

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Nc1nccc2c1ncn2C[C@@H](CO)OCP(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL261691
Phase Preclinical
Structure Type MOL
InChI Key VMSMFSYUPGEFIX-ZETCQYMHSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

302.2
MW (Da)
-0.47
ALogP
7
HBA
4
HBD
143.7
PSA (Ų)
0.52
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 C10H15N4O5P
MW 302.23
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.11

Activity Summary

EC50 11 meas. best 5.82
IC50 1 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.54 6.54 290.0 1
Camelpox virus
CHEMBL613332
 EC50 5.82 5.695 1500.0 4
Simian virus 40
CHEMBL613051
 EC50 5.22 5.0733 6000.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.0 4.9075 9900.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 290.0 nM 6.54 Antimalarial activity against synchronized Plasmodium falciparum K1 ring form in... 30964283
Camelpox virus EC50 = 1500.0 nM 5.82 Antiviral activity against Camelpox virus CML1 infected in HEL299 cells assessed... 17893157
Camelpox virus EC50 = 1700.0 nM 5.77 Antiviral activity against Camelpox virus CML14 infected in HEL299 cells assesse... 17893157
Camelpox virus EC50 = 2100.0 nM 5.68 Antiviral activity against Camelpox virus CML14 infected in human PHK assessed a... 17893157
Camelpox virus EC50 = 3100.0 nM 5.51 Antiviral activity against Camelpox virus CML1 infected in human PHK assessed as... 17893157
Simian virus 40 EC50 = 6000.0 nM 5.22 Antiviral activity against Simian virus 40 PML1 EK in african green monkey BSC1 ... 17420214
Simian virus 40 EC50 = 7300.0 nM 5.14 Antiviral activity against Simian virus 40 PML2 DAR in african green monkey BSC1... 17420214
NON-PROTEIN TARGET EC50 = 9900.0 nM 5.0 Antiviral activity against Murine polyomavirus MN/RDE Toronto in mouse UC1B cell... 17420214
NON-PROTEIN TARGET EC50 = 11600.0 nM 4.94 Antiviral activity against Murine polyomavirus 2PTA2 in mouse UC1B cells assesse... 17420214
NON-PROTEIN TARGET EC50 = 13900.0 nM 4.86 Antiviral activity against Murine polyomavirus LID1 ATCC VR-252 in mouse UC1B ce... 17420214
Simian virus 40 EC50 = 13900.0 nM 4.86 Antiviral activity against Simian virus 40 A2895 in african green monkey BSC1 ce... 17420214
NON-PROTEIN TARGET EC50 = 14900.0 nM 4.83 Antiviral activity against Murine polyomavirus PTA in mouse UC1B cells assessed ... 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
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
30964283 10.1021/acs.jmedchem.9b00182 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine