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Compound Detail

CHEMBL1258211

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Nc1nc(N)c2ncn(C[C@H]3COP(=O)(OCC(F)(F)F)CO3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1258211
Phase Preclinical
Structure Type MOL
InChI Key MINJGCXRSXZISI-FYDZGMKQSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

382.2
MW (Da)
1.14
ALogP
10
HBA
2
HBD
140.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H14F3N6O4P
MW 382.24
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.64

Activity Summary

EC50 9 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human betaherpesvirus 5
CHEMBL371
 EC50 6.77 5.5775 170.0 4
Human alphaherpesvirus 2
CHEMBL370
 EC50 5.72 5.72 1910.0 1
Vaccinia virus
CHEMBL613493
 EC50 5.68 5.68 2080.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 5.32 5.25 4780.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human betaherpesvirus 5 EC50 = 170.0 nM 6.77 Antiviral activity against acyclovir-resistant VZV 07/1 infected in HEL assessed... 20809641
Human betaherpesvirus 5 EC50 = 620.0 nM 6.21 Antiviral activity against acyclovir-resistant VZV OKA infected in HEL assessed ... 20809641
Human alphaherpesvirus 2 EC50 = 1910.0 nM 5.72 Antiviral activity against acyclovir-resistant HSV2 strain G infected in HEL ass... 20809641
Vaccinia virus EC50 = 2080.0 nM 5.68 Antiviral activity against Vaccinia virus infected in HEL assessed as reduction ... 20809641
Human alphaherpesvirus 1 EC50 = 4780.0 nM 5.32 Antiviral activity against acyclovir-resistant HSV1 KOS infected in HEL assessed... 20809641
Human alphaherpesvirus 1 EC50 = 6570.0 nM 5.18 Antiviral activity against HSV1 KOS infected in HEL assessed as reduction in vir... 20809641
Human betaherpesvirus 5 EC50 = 19100.0 nM 4.72 Antiviral activity against Human cytomegalovirus AD169 infected in HEL assessed ... 20809641
Human betaherpesvirus 5 EC50 = 24400.0 nM 4.61 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