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

CHEMBL252198

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(N[C@@H]4CCOC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL252198
Phase Preclinical
Structure Type MOL
InChI Key XEAJNSCYKKKRRS-KWGHVAAJSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

371.8
MW (Da)
-0.71
ALogP
10
HBA
4
HBD
134.8
PSA (Ų)
0.51
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 C14H18ClN5O5
MW 371.78
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.66

Activity Summary

Ki 7 meas. best 8.77
EC50 1 meas. best 7.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL4975
 Ki 8.77 7.05 1.7 2
Adenosine receptor A1
CHEMBL226
 Ki 8.73 8.73 1.9 1
A1 adenosine receptor
CHEMBL1075029
 Ki 8.18 8.18 6.6 1
A1 adenosine receptor
CHEMBL1075029
 EC50 7.74 7.74 18.3 1
Adenosine receptor A2b
CHEMBL255
 Ki 6.68 6.68 211.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 5.34 5.34 4590.0 1
Adenosine receptor A3
CHEMBL256
 Ki 4.46 4.46 34600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 1.7 nM 8.77 Displacement of [3H]CCPA from adenosine A1 receptor in bovine cortical membrane 17933541
Adenosine receptor A1 Ki = 1.87 nM 8.73 Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... 17933541
A1 adenosine receptor Ki = 6.6 nM 8.18 Displacement of [3H]CCPA from adenosine A1 receptor in pig cortical membrane 17933541
A1 adenosine receptor EC50 = 18.3 nM 7.74 Agonist activity at adenosine A1 receptor in pig cortical membrane assessed as s... 17933541
Adenosine receptor A2b Ki = 211.0 nM 6.68 Agonist activity at human recombinant adenosine A2B receptor expressed in CHO ce... 17933541
Adenosine receptor A2a Ki = 4590.0 nM 5.34 Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed... 17933541
Adenosine receptor A1 Ki = 4689.0 nM 5.33 Displacement of [3H]CGS21680 from adenosine A1 receptor in bovine striatum membr... 17933541
Adenosine receptor A3 Ki = 34600.0 nM 4.46 Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed ... 17933541

Literature References

PubMed DOI Target Context # Activities
17933541 10.1016/j.bmc.2007.09.035 A1 adenosine receptor 4
17933541 10.1016/j.bmc.2007.09.035 Adenosine receptor A1 3
17933541 10.1016/j.bmc.2007.09.035 Unchecked 2
17933541 10.1016/j.bmc.2007.09.035 Adenosine receptor A2a 1
17933541 10.1016/j.bmc.2007.09.035 Adenosine receptor A3 1
17933541 10.1016/j.bmc.2007.09.035 Adenosine receptor A2b 1
17933541 10.1016/j.bmc.2007.09.035 Adenosine receptors; A1 & A3 1

Data from ChEMBL 36 via Core Engine