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Compound Detail

CHEMBL258513

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Nc1nc2c(ncn2CCCCO)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL258513
Phase Preclinical
Structure Type MOL
InChI Key DVQJDXCYEPGOCF-UHFFFAOYSA-N
7
Targets
10
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

223.2
MW (Da)
-0.53
ALogP
6
HBA
3
HBD
109.8
PSA (Ų)
0.60
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 C9H13N5O2
MW 223.24
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -0.40

Activity Summary

EC50 4 meas. best 5.82
IC50 4 meas. best 4.22
Ki 2 meas. best 5.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 1
CHEMBL377
 EC50 5.82 5.41 1500.0 2
Thymidine kinase, cytosolic
CHEMBL2883
 Ki 5.69 5.69 2060.0 1
Human alphaherpesvirus 2
CHEMBL370
 EC50 5.68 5.68 2100.0 1
Thymidine kinase
CHEMBL1820
 IC50 4.22 4.22 60000.0 1
CAPAN-1
CHEMBL614536
 IC50 4.14 4.14 72700.0 1
Human alphaherpesvirus 3
CHEMBL613132
 EC50 4.12 4.12 76500.0 1
Purine nucleoside phosphorylase
CHEMBL2395
 Ki 4.11 4.11 77000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 1 EC50 = 1500.0 nM 5.82 Antiviral activity against herpes simplex virus 1 KOS infected in HEL cells asse... 30738653
Thymidine kinase, cytosolic Ki = 2060.0 nM 5.69 Binding affinity towards HSV-1 thymidine kinase was determined 7837239
Human alphaherpesvirus 2 EC50 = 2100.0 nM 5.68 Antiviral activity against herpes simplex virus 2 G infected in HEL cells assess... 30738653
Human alphaherpesvirus 1 EC50 = 10000.0 nM 5.0 Antiviral activity against thymidine kinase deficient and aciclovir resistant he... 30738653
Thymidine kinase IC50 = 60000.0 nM 4.22 Inhibitory concentration against herpes simplex virus type 1 thymidine kinase 15916444
CAPAN-1 IC50 = 72700.0 nM 4.14 Cytostatic activity against human Capan1 cells 30738653
Human alphaherpesvirus 3 EC50 = 76500.0 nM 4.12 Antiviral activity against Varicella-zoster virus Oka harboring thymidine kinase... 30738653
Purine nucleoside phosphorylase Ki = 77000.0 nM 4.11 Tested for its ability to inhibit calf spleen purine nucleoside phosphorylase (P... 8057293

Literature References

PubMed DOI Target Context # Activities
2848125 10.1021/jm00120a010 DNA polymerase catalytic subunit 5
2848125 10.1021/jm00120a010 Oryctolagus cuniculus 2
8057293 10.1021/jm00041a027 Purine nucleoside phosphorylase 2
15916444 10.1021/jm049059x Thymidine kinase 2
17438061 10.1128/aac.01284-06 Thymidine kinase 2
30738653 10.1016/j.bmc.2019.02.005 Human alphaherpesvirus 1 2
30738653 10.1016/j.bmc.2019.02.005 Unchecked 2
30738653 10.1016/j.bmc.2019.02.005 Human alphaherpesvirus 3 2
30738653 10.1016/j.bmc.2019.02.005 Human betaherpesvirus 5 2
30738653 10.1016/j.bmc.2019.02.005 Human alphaherpesvirus 2 1
30738653 10.1016/j.bmc.2019.02.005 Z-138 1
30738653 10.1016/j.bmc.2019.02.005 K562 1
30738653 10.1016/j.bmc.2019.02.005 HL-60 1
30738653 10.1016/j.bmc.2019.02.005 NCI-H460 1
30738653 10.1016/j.bmc.2019.02.005 CAPAN-1 1
30738653 10.1016/j.bmc.2019.02.005 TERT-RPE1 1
30738653 10.1016/j.bmc.2019.02.005 HEL 1
7837239 10.1021/jm00001a010 Thymidine kinase, cytosolic 1
2391689 10.1021/jm00171a022 Human betaherpesvirus 5 1
2391689 10.1021/jm00171a022 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine