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Compound Detail

CHEMBL389707

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Cc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL389707
Phase Preclinical
Structure Type MOL
InChI Key GSNRZPKLEWMHHM-SCFUHWHPSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

371.4
MW (Da)
0.36
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.51
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 C18H21N5O4
MW 371.40
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.35

Activity Summary

IC50 2 meas. best 4.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine kinase
CHEMBL2982
 IC50 4.98 4.98 10495.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine kinase IC50 = 10495.42 nM 4.98 Inhibition of Toxoplasma gondii adenosine kinase -
Adenosine kinase IC50 = 10500.0 nM 4.98 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
11063610 10.1021/jm000287a Phosphoglycerate kinase 1
3012086 10.1021/jm00156a016 ADMET 1
17418578 10.1016/j.bmc.2007.03.038 Amaranthus 1
17418578 10.1016/j.bmc.2007.03.038 Triticum aestivum 1
17418578 10.1016/j.bmc.2007.03.038 Nicotiana tabacum 1
17418578 10.1016/j.bmc.2007.03.038 HOS 1
17418578 10.1016/j.bmc.2007.03.038 K562 1
17418578 10.1016/j.bmc.2007.03.038 NON-PROTEIN TARGET 1
17418578 10.1016/j.bmc.2007.03.038 CCRF-CEM 1
17418578 10.1016/j.bmc.2007.03.038 HL-60 1
17418578 10.1016/j.bmc.2007.03.038 G-361 1
17418578 10.1016/j.bmc.2007.03.038 B16 1
17418578 10.1016/j.bmc.2007.03.038 ADMET 1

Data from ChEMBL 36 via Core Engine