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Compound Detail

CHEMBL236757

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NNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL236757
Phase Preclinical
Structure Type MOL
InChI Key DGKZTAGCCXJUAT-KQYNXXCUSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

282.3
MW (Da)
-2.28
ALogP
10
HBA
5
HBD
151.6
PSA (Ų)
0.31
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H14N6O4
MW 282.26
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.80

Activity Summary

IC50 5 meas. best 5.13
Ki 5 meas. best 5.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL302
 Ki 5.13 5.13 7340.0 2
Plasmodium falciparum
CHEMBL364
 IC50 5.13 5.0367 7480.0 3
Adenosine receptor A3
CHEMBL3360
 Ki 4.77 4.77 16900.0 1
Adenosine receptor A1
CHEMBL318
 Ki 4.53 4.53 29700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 7480.0 nM 5.13 Antimalarial activity against chloroquine,pyrimethamine-resistant Plasmodium fal... 17548196
Adenosine receptor A2a Ki = 7340.0 nM 5.13 Displacement of [3H]-CGS- 21680 from Adenosine A2 receptor of rat striatal membr... -
Adenosine receptor A2a Ki = 7340.0 nM 5.13 Binding affinity to adenosine A2A receptor in rat striatal membranes by measurin... 7707320
Plasmodium falciparum IC50 = 7920.0 nM 5.1 Antimalarial activity against chloroquine, pyrimethamine and cycloguanil-resista... 17548196
Plasmodium falciparum IC50 = 13260.0 nM 4.88 Antimalarial activity against drug-sensitive Plasmodium falciparum 3D7 after 24 ... 17548196
Adenosine receptor A3 Ki = 16900.0 nM 4.77 Binding affinity determined by displacement of specific binding of [125I]N-(4-am... 7707320
Adenosine receptor A1 Ki = 29700.0 nM 4.53 Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H](R)-PIA ... -
Adenosine receptor A1 Ki = 29700.0 nM 4.53 Binding affinity to adenosine A1 receptor in rat brain membranes by measuring di... 7707320

Literature References

PubMed DOI Target Context # Activities
21349610 10.1016/j.ejmech.2011.01.055 Ribonucleoside-diphosphate reductase RR1 4
33738064 10.1021/acsmedchemlett.0c00509 Heat shock protein HSP 90-alpha 3
33738064 10.1021/acsmedchemlett.0c00509 Endoplasmin 3
17548196 10.1016/j.bmc.2007.05.038 Plasmodium falciparum 3
17548196 10.1016/j.bmc.2007.05.038 Unchecked 3
18180344 10.1128/aac.01056-07 Enterovirus C 2
21349610 10.1016/j.ejmech.2011.01.055 MCF7 2
21349610 10.1016/j.ejmech.2011.01.055 HT-29 2
21349610 10.1016/j.ejmech.2011.01.055 Caco-2 2
21349610 10.1016/j.ejmech.2011.01.055 HeLa 2
21349610 10.1016/j.ejmech.2011.01.055 K562 2
18180344 10.1128/aac.01056-07 Coxsackievirus 1
18180344 10.1128/aac.01056-07 ADMET 1
2999397 10.1021/jm00149a016 Alpha-1A adrenergic receptor 1
17548196 10.1016/j.bmc.2007.05.038 KB 1
7707320 10.1021/jm00007a014 Adenosine receptor A3 1
7707320 10.1021/jm00007a014 Adenosine receptor A2a 1
7707320 10.1021/jm00007a014 Adenosine receptor A1 1
- 10.1016/S0960-894X(97)10177-9 Adenosine receptor A2a 1
- 10.1016/S0960-894X(97)10177-9 Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine