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Compound Detail

CHEMBL142562

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O=C(Nc1cccc(Cl)c1)Nc1nc2n[nH]cc2c2nc(-c3ccco3)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL142562
Phase Preclinical
Structure Type MOL
InChI Key CSGAYPUTEQNSDK-UHFFFAOYSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

394.8
MW (Da)
3.56
ALogP
7
HBA
3
HBD
126.0
PSA (Ų)
0.43
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 C17H11ClN8O2
MW 394.78
Aromatic Rings 5
Heavy Atoms 28
NP-Likeness -2.34

Activity Summary

Ki 11 meas. best 9.3
IC50 1 meas. best 8.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 9.3 8.8 0.5 6
Adenosine receptor A3
CHEMBL256
 IC50 8.28 8.28 5.3 1
Adenosine receptor A2b
CHEMBL255
 Ki 7.16 7.16 70.0 1
Adenosine receptor A1
CHEMBL226
 Ki 6.62 6.62 238.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 6.61 6.61 245.5 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 0.5 nM 9.3 Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CH... 11123985
Adenosine receptor A3 Ki = 0.5 nM 9.3 Binding affinity for human adenosine A3 receptor 15634009
Adenosine receptor A3 Ki = 0.5012 nM 9.3 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 0.5 nM 9.3 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 0.5 nM 9.3 Binding affinity to human adenosine A3 receptor -
Adenosine receptor A3 IC50 = 5.3 nM 8.28 Inhibition of cAMP accumulation in CHO cells expressing human A3 adenosine recep... 11123985
Adenosine receptor A2b Ki = 70.0 nM 7.16 Tested for inhibitory activity against Adenosine A2b receptor by displacement of... 11123985
Adenosine receptor A1 Ki = 238.0 nM 6.62 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... 11123985
Adenosine receptor A2a Ki = 248.0 nM 6.61 Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in C... 11123985
Adenosine receptor A2a Ki = 245.47 nM 6.61 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A2a Ki = 248.0 nM 6.61 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A3 Ki = 501.19 nM 6.3 Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CH... 21163647

Literature References

PubMed DOI Target Context # Activities
11123985 10.1021/jm001047y Adenosine receptor A3 3
19501513 10.1016/j.bmc.2009.05.038 Adenosine receptor A3 2
19501513 10.1016/j.bmc.2009.05.038 Adenosine receptor A2a 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