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

CHEMBL304726

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
C=CCn1cc2c(nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL304726
Phase Preclinical
Structure Type MOL
InChI Key DQQUXSVJOCRLLI-UHFFFAOYSA-N
4
Targets
9
Activities
3
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

430.4
MW (Da)
3.57
ALogP
9
HBA
2
HBD
124.4
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18N8O3
MW 430.43
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.70

Activity Summary

Ki 7 meas. best 9.32
IC50 1 meas. best 8.29
Kd 1 meas. best 9.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 9.32 8.57 0.5 4
Adenosine receptor A3
CHEMBL256
 Kd 9.09 9.09 0.8 1
Adenosine receptor A3
CHEMBL256
 IC50 8.29 8.29 5.1 1
Adenosine receptor A2a
CHEMBL251
 Ki 6.75 6.75 176.0 1
Adenosine receptor A1
CHEMBL226
 Ki 5.82 5.82 1531.0 1
Adenosine receptor A2b
CHEMBL255
 Ki 5.69 5.69 2030.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 0.48 nM 9.32 Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CH... 11123985
Adenosine receptor A3 Ki = 0.48 nM 9.32 Binding affinity for human adenosine A3 receptor 15634009
Adenosine receptor A3 Ki = 0.4797 nM 9.32 Binding affinity to human adenosine A3 receptor -
Adenosine receptor A3 Kd = 0.82 nM 9.09 Binding affinity against human Adenosine A3 receptor in CHO cells 10698437
Adenosine receptor A3 IC50 = 5.1 nM 8.29 Inhibition of cAMP accumulation in CHO cells expressing human adenosine A3 recep... 11123985
Adenosine receptor A2a Ki = 176.0 nM 6.75 Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in C... 11123985
Adenosine receptor A3 Ki = 478.63 nM 6.32 Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CH... 21163647
Adenosine receptor A1 Ki = 1531.0 nM 5.82 Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cel... 11123985
Adenosine receptor A2b Ki = 2030.0 nM 5.69 Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells; ra... 11123985

Literature References

PubMed DOI Target Context # Activities
11123985 10.1021/jm001047y Adenosine receptor A3 3
10698437 10.1016/s0960-894x(99)00674-5 Adenosine receptor A3 2
11123985 10.1021/jm001047y Adenosine receptor A1 1
11123985 10.1021/jm001047y Adenosine receptor A2a 1
11123985 10.1021/jm001047y Adenosine receptor A2b 1
11123985 10.1021/jm001047y Adenosine receptors; A1 & A3 1
11123985 10.1021/jm001047y Adenosine receptors; A2a & A3 1
11123985 10.1021/jm001047y Adenosine receptors; A2b & A3 1
15634009 10.1021/jm049662f Adenosine receptor A3 1
21163647 10.1016/j.bmcl.2010.11.094 Adenosine receptor A3 1
- 10.1007/s00044-013-0849-0 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine