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Compound Detail

CHEMBL2113396

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CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2113396
Phase Preclinical
Structure Type MOL
InChI Key NSHHNLNMUXKWLG-MPXOCVNLSA-N
6
Targets
8
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

307.3
MW (Da)
-1.23
ALogP
8
HBA
4
HBD
135.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H17N5O4
MW 307.31
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.31

Activity Summary

Ki 5 meas. best 7.29
IC50 2 meas. best 5.82
EC50 1 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 7.29 7.29 51.0 2
Adenosine A2 receptor
CHEMBL2094117
 Ki 6.24 6.24 580.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 6.24 6.24 580.0 1
Adenosine receptor A3
CHEMBL3360
 Ki 6.15 6.15 703.0 1
Adenosine receptor A1
CHEMBL318
 IC50 5.82 5.82 1500.0 1
Adenosine A2 receptor
CHEMBL2094257
 EC50 5.55 5.55 2800.0 1
Homo sapiens
CHEMBL372
 IC50 5.22 5.22 5960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 51.0 nM 7.29 Binding affinity to adenosine A1 receptor in rat brain membranes by measuring di... 7707320
Adenosine receptor A1 Ki = 51.0 nM 7.29 Displacement of [3H]PIA from adenosine A1 receptor of rat brain membranes 3373486
Adenosine receptor A2a Ki = 580.0 nM 6.24 Binding affinity to adenosine A2A receptor in rat striatal membranes by measurin... 7707320
Adenosine A2 receptor Ki = 580.0 nM 6.24 Displacement of [3H]NECA from A2-receptor of rat striatal membranes 3373486
Adenosine receptor A3 Ki = 703.0 nM 6.15 Binding affinity determined by displacement of specific binding of [125I]N-(4-am... 7707320
Adenosine receptor A1 IC50 = 1500.0 nM 5.82 Inhibition of Adenylate cyclase activity in rat fat cell membrane at adenosine A... 3373486
Adenosine A2 receptor EC50 = 2800.0 nM 5.55 Stimulation of adenylate cyclase activity in human platelet membrane at A2 recep... 3373486
Homo sapiens IC50 = 5960.0 nM 5.22 Concentration that inhibits platelet aggregation induced by ADP (7 uM) by 50% 3373486

Literature References

PubMed DOI Target Context # Activities
3373486 10.1021/jm00401a018 Adenosine receptor A1 3
3373486 10.1021/jm00401a018 Adenosine A2 receptor 3
7707320 10.1021/jm00007a014 Adenosine receptor A1 1
7707320 10.1021/jm00007a014 Adenosine receptor A2a 1
7707320 10.1021/jm00007a014 Adenosine receptor A3 1
3373486 10.1021/jm00401a018 Homo sapiens 1
3373486 10.1021/jm00401a018 Unchecked 1
3373486 10.1021/jm00401a018 Adenosine receptors; A1 & A2 1

Data from ChEMBL 36 via Core Engine