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Compound Detail

CHEMBL62099

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Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL62099
Phase Preclinical
Structure Type MOL
InChI Key ZWTPRQXZXQEKFT-IOSLPCCCSA-N
8
Targets
22
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

345.1
MW (Da)
-0.61
ALogP
8
HBA
4
HBD
126.7
PSA (Ų)
0.57
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 C11H13BrN4O4
MW 345.15
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.96

Activity Summary

IC50 22 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine kinase
CHEMBL3589
 IC50 6.92 6.92 120.0 2
Human betaherpesvirus 5
CHEMBL371
 IC50 6.3 6.102 500.0 5
ADMET
CHEMBL612558
 IC50 5.92 5.6075 1200.0 4
HFF
CHEMBL614071
 IC50 5.92 5.635 1200.0 2
Neoplastic cell line
CHEMBL613893
 IC50 5.64 5.64 2300.0 1
KB
CHEMBL398
 IC50 5.52 5.52 3000.0 1
Human alphaherpesvirus 1
CHEMBL377
 IC50 5.4 5.4 4000.0 2
L1210
CHEMBL386
 IC50 5.4 5.4 4000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine kinase IC50 = 120.0 nM 6.92 Inhibition of recombinant human adenosine kinase 10956196
Adenosine kinase IC50 = 120.0 nM 6.92 Inhibition of human adenosine kinase activity 11958989
Human betaherpesvirus 5 IC50 = 500.0 nM 6.3 Inhibition of human cytomegalovirus (HCMV) in plaque reduction assay 2163454
Human betaherpesvirus 5 IC50 = 500.0 nM 6.3 Inhibitory concentration against human cytomegalovirus (HCMV) in plaque reductio... 2846837
Human betaherpesvirus 5 IC50 = 600.0 nM 6.22 Tested for antiviral activity against human cytomegalovirus by plaque assay 8254613
Human betaherpesvirus 5 IC50 = 600.0 nM 6.22 Concentration required to decrease the growth rate to 50% of control was evaluat... 1310744
HFF IC50 = 1200.0 nM 5.92 Tested for cytotoxicity in human foreskin fibroblasts at time of HCMV plaque enu... 8254613
ADMET IC50 = 1200.0 nM 5.92 Cytotoxicity of compound was determined visually in human diploid fibroblasts (H... 1310744
Neoplastic cell line IC50 = 2300.0 nM 5.64 Cytotoxic activity against KB cells. 2163454
ADMET IC50 = 2300.0 nM 5.64 Cytotoxicity against human neoplastic cell line(KB cells) 2846837
ADMET IC50 = 3000.0 nM 5.52 Tested for the inhibition of KB cell growth 8254613
KB IC50 = 3000.0 nM 5.52 Cytotoxicity of compound was determined by assaying cell growth in human neoplas... 1310744
Human betaherpesvirus 5 IC50 = 3400.0 nM 5.47 Inhibition of human cytomegalovirus (HCMV) in plaque reduction assay 2163454
L1210 IC50 = 4000.0 nM 5.4 In vitro inhibition of L1210 cell growth to half of the control rate 2163454
Human alphaherpesvirus 1 IC50 = 4000.0 nM 5.4 Tested for antiviral activity against Herpes simplex virus type-1 using plaque a... 8254613
L1210 IC50 = 4000.0 nM 5.4 Tested for in vitro cell growth inhibition of L1210 cells 8254613
L1210 IC50 = 4000.0 nM 5.4 Concentration required to decrease the growth rate to 50% of control was evaluat... 1310744
Human alphaherpesvirus 1 IC50 = 4000.0 nM 5.4 Concentration required to decrease the growth rate to 50% of control was evaluat... 1310744
ADMET IC50 = 4500.0 nM 5.35 Cytotoxic activity against HFF cells. 2163454
HFF IC50 = 4500.0 nM 5.35 Cytotoxicity against uninfected human foreskin fibroblast(HFF cells) 2846837

Literature References

PubMed DOI Target Context # Activities
6699874 10.1021/jm00369a010 Vesicular stomatitis virus 2
1310744 10.1021/jm00081a014 L1210 2
1310744 10.1021/jm00081a014 Human betaherpesvirus 5 2
8254613 10.1021/jm00076a011 Human betaherpesvirus 5 2
2163454 10.1021/jm00169a028 Human betaherpesvirus 5 2
2163454 10.1021/jm00169a028 L1210 2
11958989 10.1016/s0960-894x(02)00042-2 Adenosine kinase 2
6699874 10.1021/jm00369a010 Coxsackievirus B4 2
6699874 10.1021/jm00369a010 Sindbis virus 1
6699874 10.1021/jm00369a010 Oryctolagus cuniculus 1
6699874 10.1021/jm00369a010 Human alphaherpesvirus 1 1
6699874 10.1021/jm00369a010 Human alphaherpesvirus 2 1
6699874 10.1021/jm00369a010 Vaccinia virus 1
- 10.1007/s00044-004-0048-0 Adenosine kinase 1
6699874 10.1021/jm00369a010 Human respirovirus 3 1
6699874 10.1021/jm00369a010 Mammalian orthoreovirus 1 1
6699874 10.1021/jm00369a010 Vero 1
2163454 10.1021/jm00169a028 ADMET 1
2163454 10.1021/jm00169a028 Neoplastic cell line 1
6699874 10.1021/jm00369a010 Poliovirus 1 1

Data from ChEMBL 36 via Core Engine