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Compound Detail

CHEMBL145767

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COc1ccc(NC(=O)Nc2nc3n[nH]cc3c3nc(-c4ccco4)nn23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL145767
Phase Preclinical
Structure Type MOL
InChI Key FQZFDCXROFCGHP-UHFFFAOYSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
2.91
ALogP
8
HBA
3
HBD
135.3
PSA (Ų)
0.43
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 C18H14N8O3
MW 390.36
Aromatic Rings 5
Heavy Atoms 29
NP-Likeness -1.98

Activity Summary

Ki 11 meas. best 9.85
IC50 1 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 9.85 9.35 0.1 6
Adenosine receptor A3
CHEMBL256
 IC50 8.74 8.74 1.8 1
Adenosine receptor A2b
CHEMBL255
 Ki 6.46 6.46 350.0 1
Adenosine receptor A1
CHEMBL226
 Ki 6.35 6.35 448.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 6.28 6.28 520.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 0.14 nM 9.85 Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CH... 11123985
Adenosine receptor A3 Ki = 0.14 nM 9.85 Binding affinity for human adenosine A3 receptor 15634009
Adenosine receptor A3 Ki = 0.1413 nM 9.85 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 0.14 nM 9.85 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 0.14 nM 9.85 Binding affinity to human adenosine A3 receptor -
Adenosine receptor A3 IC50 = 1.8 nM 8.74 Inhibition of cAMP accumulation in CHO cells expressing human A3 adenosine recep... 11123985
Adenosine receptor A3 Ki = 141.25 nM 6.85 Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CH... 21163647
Adenosine receptor A2b Ki = 350.0 nM 6.46 Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells; ra... 11123985
Adenosine receptor A1 Ki = 448.0 nM 6.35 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... 11123985
Adenosine receptor A2a Ki = 520.0 nM 6.28 Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in C... 11123985
Adenosine receptor A2a Ki = 524.81 nM 6.28 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A2a Ki = 520.0 nM 6.28 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513

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