Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL49843

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL49843
Phase Preclinical
Structure Type MOL
InChI Key XZQKRHODUKHITR-MOROJQBDSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

384.4
MW (Da)
-0.20
ALogP
9
HBA
4
HBD
134.4
PSA (Ų)
0.48
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 C18H20N6O4
MW 384.40
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.07

Activity Summary

Ki 9 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL3360
 Ki 7.8 7.8 16.0 2
Adenosine receptor A3
CHEMBL256
 Ki 7.39 7.39 41.0 1
Adenosine A2 receptor
CHEMBL2094117
 Ki 6.22 6.22 597.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 6.22 5.95 597.0 2
Adenosine receptor A1
CHEMBL318
 Ki 6.05 5.9067 898.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 16.0 nM 7.8 Binding affinity for recombinant rat A3-adenosine receptor by the displacement o... 8126704
Adenosine receptor A3 Ki = 16.0 nM 7.8 Binding affinity determined by displacement of specific binding of [125I]N-(4-am... 7707320
Adenosine receptor A3 Ki = 41.0 nM 7.39 Binding affinity for adenosine A3 receptor as inhibition of [125I]AB-MECA bindin... 9873431
Adenosine A2 receptor Ki = 597.0 nM 6.22 Binding affinity for A2-adenosine receptor by the displacement of specific [3H]-... 8126704
Adenosine receptor A2a Ki = 597.0 nM 6.22 Binding affinity to adenosine A2A receptor in rat striatal membranes by measurin... 7707320
Adenosine receptor A1 Ki = 898.0 nM 6.05 Binding affinity for A1-adenosine receptor by the displacement of specific [3H]-... 8126704
Adenosine receptor A1 Ki = 898.0 nM 6.05 Binding affinity to adenosine A1 receptor in rat brain membranes by measuring di... 7707320
Adenosine receptor A2a Ki = 2100.0 nM 5.68 Binding affinity for adenosine A2a receptor as inhibition of 3[H]-CGS 21680 bind... 9873431
Adenosine receptor A1 Ki = 2400.0 nM 5.62 Binding affinity for adenosine A1 receptor as inhibition of 3[H]-R-PIA binding i... 9873431

Literature References

PubMed DOI Target Context # Activities
8126704 10.1021/jm00031a014 Adenosine receptor A1 1
8126704 10.1021/jm00031a014 Adenosine A2 receptor 1
8126704 10.1021/jm00031a014 Adenosine receptor A3 1
8126704 10.1021/jm00031a014 Adenosine receptors; A1 & A3 1
8126704 10.1021/jm00031a014 Unchecked 1
7707320 10.1021/jm00007a014 Adenosine receptor A1 1
7707320 10.1021/jm00007a014 Adenosine receptor A2a 1
7707320 10.1021/jm00007a014 Adenosine receptor A3 1
9873431 10.1016/s0960-894x(98)00302-3 Adenosine receptor A1 1
9873431 10.1016/s0960-894x(98)00302-3 Adenosine receptor A2a 1
9873431 10.1016/s0960-894x(98)00302-3 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine