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Compound Detail

CHEMBL225731

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OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL225731
Phase Preclinical
Structure Type MOL
InChI Key AVHZIEZVLFUQFK-LSCFUAHRSA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

391.8
MW (Da)
0.70
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18ClN5O4
MW 391.82
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.24

Activity Summary

IC50 5 meas. best 5.77
EC50 1 meas. best 6.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enterovirus A71
CHEMBL612436
 EC50 6.63 6.63 236.0 1
HL-60
CHEMBL383
 IC50 5.77 5.77 1700.0 1
CCRF-CEM
CHEMBL382
 IC50 4.99 4.99 10200.0 1
Adenosine kinase
CHEMBL2982
 IC50 4.59 4.59 25800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enterovirus A71 EC50 = 236.0 nM 6.63 Antiviral activity against human Enterovirus 71 BrCr infected in human RD cells ... 36455356
HL-60 IC50 = 1700.0 nM 5.77 Antitumor activity against human HL60 cells after 72 hrs by Calcein AM assay 17418578
CCRF-CEM IC50 = 10200.0 nM 4.99 Antitumor activity against human CEM cells after 72 hrs by Calcein AM assay 17418578
Adenosine kinase IC50 = 25822.6 nM 4.59 Inhibition of Toxoplasma gondii adenosine kinase -
Adenosine kinase IC50 = 25800.0 nM 4.59 Inhibition of Toxoplasma gondii adenosine kinase -

Literature References

PubMed DOI Target Context # Activities
3012086 10.1021/jm00156a016 Adenosine A2 receptor 2
- 10.1007/s00044-011-9554-z Adenosine kinase 2
36455356 10.1016/j.ejmech.2022.114942 Vero C1008 1
11063610 10.1021/jm000287a Phosphoglycerate kinase 1
36455356 10.1016/j.ejmech.2022.114942 ADMET 1
36455356 10.1016/j.ejmech.2022.114942 RD 1
36455356 10.1016/j.ejmech.2022.114942 Enterovirus A71 1
17418578 10.1016/j.bmc.2007.03.038 ADMET 1
17418578 10.1016/j.bmc.2007.03.038 B16 1
17418578 10.1016/j.bmc.2007.03.038 G-361 1
17418578 10.1016/j.bmc.2007.03.038 HL-60 1
17418578 10.1016/j.bmc.2007.03.038 CCRF-CEM 1
17418578 10.1016/j.bmc.2007.03.038 NON-PROTEIN TARGET 1
17418578 10.1016/j.bmc.2007.03.038 K562 1
17418578 10.1016/j.bmc.2007.03.038 HOS 1
17418578 10.1016/j.bmc.2007.03.038 Histidine kinase 4 1
17418578 10.1016/j.bmc.2007.03.038 Histidine kinase 3 1
17418578 10.1016/j.bmc.2007.03.038 Nicotiana tabacum 1
17418578 10.1016/j.bmc.2007.03.038 Triticum aestivum 1
17418578 10.1016/j.bmc.2007.03.038 Amaranthus 1

Data from ChEMBL 36 via Core Engine