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Compound Detail

CHEMBL115824

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Nc1ccnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL115824
Phase Preclinical
Structure Type MOL
InChI Key NVUDDRWKCUAERS-PNHWDRBUSA-N
6
Targets
10
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

266.3
MW (Da)
-1.37
ALogP
8
HBA
4
HBD
126.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C11H14N4O4
MW 266.26
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 1.17

Activity Summary

Ki 7 meas. best 7.0
IC50 2 meas. best 5.17
EC50 1 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine deaminase
CHEMBL1910
 Ki 7.0 7.0 100.0 1
Adenosine receptor A1
CHEMBL318
 Ki 6.94 6.94 115.0 1
Adenosine deaminase
CHEMBL2966
 Ki 6.75 6.3825 180.0 4
Adenosine A2 receptor
CHEMBL2094117
 Ki 5.54 5.54 2900.0 1
Adenosine receptor A1
CHEMBL318
 IC50 5.17 5.17 6700.0 1
Adenosine A2 receptor
CHEMBL2094257
 EC50 4.75 4.75 18000.0 1
Homo sapiens
CHEMBL372
 IC50 4.18 4.18 65500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine deaminase Ki = 100.0 nM 7.0 Inhibition of adenosine deaminase 21138280
Adenosine receptor A1 Ki = 115.0 nM 6.94 Displacement of [3H]PIA from adenosine A1 receptor of rat brain membranes 3373486
Adenosine deaminase Ki = 180.0 nM 6.75 Inhibitory activity against adenosine deaminase 9341908
Adenosine deaminase Ki = 380.0 nM 6.42 Inhibition calf intestine adenosine deaminase 7562937
Adenosine deaminase Ki = 660.0 nM 6.18 Binding affinity against calf intestine adenosine deaminase enzyme 6699873
Adenosine deaminase Ki = 660.0 nM 6.18 Inhibition of calf intestinal adenosine deaminase 2002459
Adenosine A2 receptor Ki = 2900.0 nM 5.54 Displacement of [3H]NECA from A2-receptor of rat striatal membranes 3373486
Adenosine receptor A1 IC50 = 6700.0 nM 5.17 Inhibition of Adenylate cyclase activity in rat fat cell membrane at adenosine A... 3373486
Adenosine A2 receptor EC50 = 18000.0 nM 4.75 Stimulation of adenylate cyclase activity in human platelet membrane at A2 recep... 3373486
Homo sapiens IC50 = 65500.0 nM 4.18 Concentration that inhibits platelet aggregation induced by ADP (7 uM) by 50% 3373486

Literature References

PubMed DOI Target Context # Activities
3625714 10.1021/jm00392a029 Mus musculus 7
3625714 10.1021/jm00392a029 L1210 7
9171871 10.1021/jm960828p Vero 5
9873575 10.1016/s0960-894x(98)00452-1 ADMET 4
9171871 10.1021/jm960828p Human alphaherpesvirus 1 3
3373486 10.1021/jm00401a018 Adenosine A2 receptor 3
3373486 10.1021/jm00401a018 Adenosine receptor A1 3
3625714 10.1021/jm00392a029 HeLa 2
3625714 10.1021/jm00392a029 KB 2
21138280 10.1021/jm101286g Adenosine deaminase 1
9341908 10.1021/jm970301s Adenosine deaminase 1
3373486 10.1021/jm00401a018 Unchecked 1
3373486 10.1021/jm00401a018 Homo sapiens 1
6699873 10.1021/jm00369a008 Adenosine deaminase 1
3625714 10.1021/jm00392a029 P388 1
9171871 10.1021/jm960828p E6SM 1
9171871 10.1021/jm960828p Vaccinia virus 1
9171871 10.1021/jm960828p Human alphaherpesvirus 2 1
7562937 10.1021/jm00020a017 Adenosine deaminase 1
7562937 10.1021/jm00020a017 C8166 1

Data from ChEMBL 36 via Core Engine