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

CHEMBL2113423

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
OC[C@H]1O[C@@H](n2cnc3c(NC4CC4)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2113423
Phase Preclinical
Structure Type MOL
InChI Key SWFAKCMFQWMXCM-QYVSTXNMSA-N
3
Targets
9
Activities
3
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

307.3
MW (Da)
-0.99
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
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 0.68

Activity Summary

Ki 7 meas. best 8.68
EC50 1 meas. best 6.15
IC50 1 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 IC50 8.68 8.68 2.1 1
Adenosine receptor A1
CHEMBL318
 Ki 8.68 7.81 2.1 4
Adenosine receptor A2a
CHEMBL302
 Ki 6.29 6.29 510.0 1
Adenosine receptor A1
CHEMBL318
 EC50 6.15 6.15 709.0 1
Adenosine A2 receptor
CHEMBL2094117
 Ki 5.91 5.91 1240.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 IC50 = 2.089 nM 8.68 Evaluated for binding affinity against Adenosine A1 receptor 1542091
Adenosine receptor A1 Ki = 2.1 nM 8.68 Inhibition of [3H]-CHA binding to rat brain membrane Adenosine A1 receptor 2258897
Adenosine receptor A1 Ki = 3.2 nM 8.49 Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of ... 2754691
Adenosine receptor A1 Ki = 26.7 nM 7.57 Binding affinity for adenosine A1 receptor was assayed by displacement of [3H]DP... 10649980
Adenosine receptor A1 Ki = 319.0 nM 6.5 Displacement of [3H]CHA from adenosine A1 receptor of rat whole brain 2995663
Adenosine receptor A2a Ki = 510.0 nM 6.29 Binding affinity for adenosine A2A receptor was determined by displacement of [3... 10649980
Adenosine receptor A1 EC50 = 709.0 nM 6.15 Stimulation of [35S]GTP-gamma-S, binding to rat brain membranes by adenosine A1 ... 10649980
Adenosine A2 receptor Ki = 1240.0 nM 5.91 Inhibition of binding of [3H]NECA to adenosine A2 receptor of rat striatal membr... 2754691
Adenosine A2 receptor Ki = 1240.0 nM 5.91 Displacement of [3H]-NECA from adenosine A2 receptor of rat striatal membrane 2995663

Literature References

PubMed DOI Target Context # Activities
10649980 10.1021/jm9911231 Adenosine receptor A1 3
16033277 10.1021/jm048944c K562 2
10649980 10.1021/jm9911231 Adenosine receptors; A1 & A2a 1
16033277 10.1021/jm048944c MCF7 1
16033277 10.1021/jm048944c HT-29 1
2995663 10.1021/jm00148a001 Adenosine receptors; A1 & A2 1
2995663 10.1021/jm00148a001 No relevant target 1
2995663 10.1021/jm00148a001 Adenosine A2 receptor 1
2995663 10.1021/jm00148a001 Adenosine receptor A1 1
1542091 10.1021/jm00082a003 Adenosine receptor A1 1
2754691 10.1021/jm00128a002 Adenosine receptor A1 1
10649980 10.1021/jm9911231 Adenosine receptor A2a 1
2999397 10.1021/jm00149a016 ADMET 1
2999397 10.1021/jm00149a016 Alpha-1A adrenergic receptor 1
2258897 10.1021/jm00174a004 Adenosine receptor A1 1
2754691 10.1021/jm00128a002 Adenosine receptors; A1 & A2 1
2754691 10.1021/jm00128a002 Adenosine A2 receptor 1

Data from ChEMBL 36 via Core Engine