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Compound Detail

CHEMBL1257278

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

Basic Information

ChEMBL ID CHEMBL1257278
Phase Preclinical
Structure Type MOL
InChI Key LULPAXGGDASONW-LURJTMIESA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

400.2
MW (Da)
0.09
ALogP
10
HBA
4
HBD
171.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H16F3N6O5P
MW 400.25
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.26

Activity Summary

EC50 8 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human betaherpesvirus 5
CHEMBL371
 EC50 6.37 5.16 430.0 4
Human alphaherpesvirus 1
CHEMBL377
 EC50 5.3 5.275 5000.0 2
Vaccinia virus
CHEMBL613493
 EC50 5.1 5.1 7950.0 1
Human alphaherpesvirus 2
CHEMBL370
 EC50 4.97 4.97 10700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human betaherpesvirus 5 EC50 = 430.0 nM 6.37 Antiviral activity against acyclovir-resistant VZV 07/1 infected in HEL assessed... 20809641
Human betaherpesvirus 5 EC50 = 2270.0 nM 5.64 Antiviral activity against acyclovir-resistant VZV OKA infected in HEL assessed ... 20809641
Human alphaherpesvirus 1 EC50 = 5000.0 nM 5.3 Antiviral activity against acyclovir-resistant HSV1 KOS infected in HEL assessed... 20809641
Human alphaherpesvirus 1 EC50 = 5600.0 nM 5.25 Antiviral activity against HSV1 KOS infected in HEL assessed as reduction in vir... 20809641
Vaccinia virus EC50 = 7950.0 nM 5.1 Antiviral activity against Vaccinia virus infected in HEL assessed as reduction ... 20809641
Human alphaherpesvirus 2 EC50 = 10700.0 nM 4.97 Antiviral activity against acyclovir-resistant HSV2 strain G infected in HEL ass... 20809641
Human betaherpesvirus 5 EC50 = 44000.0 nM 4.36 Antiviral activity against Human cytomegalovirus AD169 infected in HEL assessed ... 20809641
Human betaherpesvirus 5 EC50 = 54200.0 nM 4.27 Antiviral activity against Human cytomegalovirus Davis infected in HEL assessed ... 20809641

Literature References

PubMed DOI Target Context # Activities
20809641 10.1021/jm901828c Human betaherpesvirus 5 4
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

Data from ChEMBL 36 via Core Engine