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Compound Detail

CHEMBL103283

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

Basic Information

ChEMBL ID CHEMBL103283
Phase Preclinical
Structure Type MOL
InChI Key DWRXFEITVBNRMK-JAGXHNFQSA-N
6
Targets
18
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

258.2
MW (Da)
-2.54
ALogP
7
HBA
4
HBD
124.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H14N2O6
MW 258.23
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 1.23

Activity Summary

IC50 16 meas. best 8.21
Ki 2 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 8.21 6.7338 6.2 8
Unchecked
CHEMBL612545
 Ki 6.0 6.0 1000.0 1
Thymidine kinase
CHEMBL4784
 IC50 4.77 4.77 17000.0 2
Thymidine kinase
CHEMBL1795127
 IC50 4.62 4.62 24000.0 1
Thymidine kinase
CHEMBL1820
 IC50 4.62 4.62 24000.0 1
Deoxynucleoside kinase
CHEMBL4760
 IC50 4.19 4.19 65000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 6.2 nM 8.21 Cytotoxicity against human OST TK- cells expressing HSV1 TK 17181158
ADMET IC50 = 55.0 nM 7.26 Cytotoxicity against human OST TK- cells expressing HSV1 TK in presence of 2.5 u... 17181158
ADMET IC50 = 100.0 nM 7.0 Cytotoxicity against human OST TK- cells expressing HSV1 TK in presence of 5 uM ... 17181158
ADMET IC50 = 120.0 nM 6.92 Cytotoxicity against human OST TK- cells expressing HSV1 TK in presence of 2.5 u... 17181158
ADMET IC50 = 150.0 nM 6.82 Cytotoxicity against human OST TK- cells expressing HSV1 TK in presence of 10 uM... 17181158
ADMET IC50 = 240.0 nM 6.62 Cytotoxicity against human OST TK- cells expressing HSV1 TK in presence of 5 uM ... 17181158
ADMET IC50 = 370.0 nM 6.43 Cytotoxicity against human OST TK- cells expressing HSV1 TK in presence of 10 uM... 17181158
Unchecked Ki = 1000.0 nM 6.0 Inhibition of Herpesvirus 1 pyrimidine 2'-deoxyribonucleoside kinase by double r... 229223
Thymidine kinase IC50 = 17000.0 nM 4.77 Inhibitory concentration against Varicella- zoster virus thymidine kinase(VZV TK... 11392548
Thymidine kinase IC50 = 17000.0 nM 4.77 Inhibition of VZV TK assessed as [methyl-3H]dThd phosphorylation 17324575
Thymidine kinase IC50 = 24000.0 nM 4.62 Inhibitory concentration against Herpes simplex virus type 1 thymidine kinase(HS... 11392548
Thymidine kinase IC50 = 24000.0 nM 4.62 Inhibition of HSV1 TK assessed as [methyl-3H]dThd phosphorylation 17324575
ADMET IC50 = 24400.0 nM 4.61 Cytotoxicity against mouse L1210/0 cells after 48 hrs 17341060
Deoxynucleoside kinase IC50 = 65000.0 nM 4.19 Inhibitory concentration against Drosophila melanogaster deoxyribonucleoside kin... 11392548
Deoxynucleoside kinase IC50 = 65000.0 nM 4.19 Inhibition of Drosophila melanogaster dNK assessed as [methyl-3H]dThd phosphoryl... 17324575

Literature References

PubMed DOI Target Context # Activities
17181158 10.1021/jm0610550 ADMET 7
218006 10.1021/jm00187a005 Human alphaherpesvirus 1 5
2838633 10.1021/jm00402a016 Human alphaherpesvirus 1 3
8381182 10.1021/jm00055a006 Thymidine kinase, cytosolic 3
2828623 10.1021/jm00397a022 Human alphaherpesvirus 1 2
17324575 10.1016/j.bmc.2007.01.049 Thymidine kinase 2
218014 10.1021/jm00189a020 Vaccinia virus 2
222908 10.1021/jm00192a008 Human alphaherpesvirus 2 2
218014 10.1021/jm00189a020 Human alphaherpesvirus 1 2
11392548 10.1016/s0960-894x(01)00207-4 Thymidine kinase 2
222908 10.1021/jm00192a008 Vaccinia virus 2
2033590 10.1021/jm00109a017 HL-60 2
222908 10.1021/jm00192a008 Human alphaherpesvirus 1 2
222908 10.1021/jm00192a008 ADMET 2
218014 10.1021/jm00189a020 ADMET 2
25668560 10.1021/np5009762 RAW264.7 2
2521518 10.1021/jm00122a014 Human alphaherpesvirus 2 1
11392548 10.1016/s0960-894x(01)00207-4 Thymidine kinase, cytosolic 1
2521518 10.1021/jm00122a014 Human alphaherpesvirus 1 1
2828623 10.1021/jm00397a022 Human alphaherpesvirus 3 1

Data from ChEMBL 36 via Core Engine