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Compound Detail

CHEMBL1807156

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Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1807156
Phase Preclinical
Structure Type MOL
InChI Key FKWSSJHRJXJIMZ-ATRFCDNQSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

278.2
MW (Da)
-1.27
ALogP
6
HBA
3
HBD
104.5
PSA (Ų)
0.63
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 C10H12F2N2O5
MW 278.21
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.90

Activity Summary

EC50 5 meas. best 5.24
IC50 3 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidine kinase
CHEMBL1795127
 IC50 5.55 5.55 2800.0 1
Human alphaherpesvirus 3
CHEMBL613132
 EC50 5.24 5.12 5800.0 2
Human alphaherpesvirus 1
CHEMBL377
 EC50 4.92 4.81 12000.0 2
Unchecked
CHEMBL612545
 IC50 4.68 4.68 21000.0 1
Human alphaherpesvirus 2
CHEMBL370
 EC50 4.41 4.41 39000.0 1
Thymidine kinase
CHEMBL1795128
 IC50 4.07 4.07 85000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidine kinase IC50 = 2800.0 nM 5.55 Inhibition of Herpes simplex virus-1 thymidine kinase-mediated phosphorylation o... 21696963
Human alphaherpesvirus 3 EC50 = 5800.0 nM 5.24 Antiviral activity against Varicella-zoster virus OKA expressing thymidine kinas... 21696963
Human alphaherpesvirus 3 EC50 = 10000.0 nM 5.0 Antiviral activity against Varicella-zoster virus YS expressing thymidine kinase... 21696963
Human alphaherpesvirus 1 EC50 = 12000.0 nM 4.92 Antiviral activity against Herpes simplex virus 1 KOS infected in human HEL cell... 21696963
Human alphaherpesvirus 1 EC50 = 20000.0 nM 4.7 Antiviral activity against acyclovir-resistant TK-deficient Herpes simplex virus... 21696963
Unchecked IC50 = 21000.0 nM 4.68 Inhibition of Varicella-zoster virus thymidine kinase-mediated phosphorylation o... 21696963
Human alphaherpesvirus 2 EC50 = 39000.0 nM 4.41 Antiviral activity against Herpes simplex virus-2 G infected in human HEL cells ... 21696963
Thymidine kinase IC50 = 85000.0 nM 4.07 Inhibition of Feline herpesvirus thymidine kinase assessed as phosphorylation of... 21696963

Literature References

PubMed DOI Target Context # Activities
21696963 10.1016/j.bmc.2011.05.037 Human alphaherpesvirus 3 4
21696963 10.1016/j.bmc.2011.05.037 Thymidine kinase 2
21696963 10.1016/j.bmc.2011.05.037 HEL 2
21696963 10.1016/j.bmc.2011.05.037 Human betaherpesvirus 5 2
21696963 10.1016/j.bmc.2011.05.037 Human alphaherpesvirus 1 2
21696963 10.1016/j.bmc.2011.05.037 HeLa 1
21696963 10.1016/j.bmc.2011.05.037 CCRF-CEM 1
21696963 10.1016/j.bmc.2011.05.037 FM3A 1
21696963 10.1016/j.bmc.2011.05.037 L1210 1
21696963 10.1016/j.bmc.2011.05.037 Unchecked 1
21696963 10.1016/j.bmc.2011.05.037 ADMET 1
21696963 10.1016/j.bmc.2011.05.037 Vaccinia virus 1
21696963 10.1016/j.bmc.2011.05.037 Human alphaherpesvirus 2 1
21696963 10.1016/j.bmc.2011.05.037 Felid alphaherpesvirus 1 1

Data from ChEMBL 36 via Core Engine