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Compound Detail

CHEMBL423934

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CCCCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL423934
Phase Preclinical
Structure Type MOL
InChI Key OIVZKXGLPGFSTR-UHFFFAOYSA-N
4
Targets
17
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

450.9
MW (Da)
4.83
ALogP
8
HBA
2
HBD
115.2
PSA (Ų)
0.38
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 C21H19ClN8O2
MW 450.89
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -2.06

Activity Summary

Ki 16 meas. best 9.22
IC50 1 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 9.22 8.845 0.6 8
Adenosine receptor A3
CHEMBL256
 IC50 8.35 8.35 4.5 1
Adenosine receptor A2b
CHEMBL255
 Ki 7.16 7.16 70.0 2
Adenosine receptor A2a
CHEMBL251
 Ki 7.02 7.02 95.0 4
Adenosine receptor A1
CHEMBL226
 Ki 6.61 6.61 245.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 0.6 nM 9.22 Displacement of [3H]MRE3008-F20 from human Adenosine A3 receptor expressed in HE... 11831890
Adenosine receptor A3 Ki = 0.6 nM 9.22 Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CH... 11123985
Adenosine receptor A3 Ki = 0.6 nM 9.22 Binding affinity for human adenosine A3 receptor 15634009
Adenosine receptor A3 Ki = 0.6 nM 9.22 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 0.6026 nM 9.22 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 0.6 nM 9.22 Antagonist activity at human adenosine A3 receptor 21511471
Adenosine receptor A3 Ki = 0.5998 nM 9.22 Binding affinity to human adenosine A3 receptor -
Adenosine receptor A3 IC50 = 4.5 nM 8.35 Inhibition of cAMP accumulation in CHO cells expressing human adenosine A3 recep... 11123985
Adenosine receptor A2b Ki = 70.0 nM 7.16 Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 ... 11831890
Adenosine receptor A2b Ki = 70.0 nM 7.16 Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells; ra... 11123985
Adenosine receptor A2a Ki = 95.0 nM 7.02 Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK... 11831890
Adenosine receptor A2a Ki = 95.0 nM 7.02 Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in C... 11123985
Adenosine receptor A2a Ki = 95.5 nM 7.02 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A2a Ki = 95.0 nM 7.02 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A1 Ki = 245.0 nM 6.61 Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cell... 11831890
Adenosine receptor A1 Ki = 245.0 nM 6.61 Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cel... 11123985
Adenosine receptor A3 Ki = 602.56 nM 6.22 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
- 10.1007/s00044-013-0849-0 Adenosine receptor A3 1
11831890 10.1021/jm0109614 Adenosine receptor A1 1
21511471 10.1016/j.bmcl.2011.03.073 Adenosine receptor A3 1
21163647 10.1016/j.bmcl.2010.11.094 Adenosine receptor A3 1
15634009 10.1021/jm049662f Adenosine receptor A3 1
11123985 10.1021/jm001047y Adenosine receptors; A2b & A3 1
11123985 10.1021/jm001047y Adenosine receptors; A2a & A3 1
11123985 10.1021/jm001047y Adenosine receptors; A1 & A3 1
11123985 10.1021/jm001047y Adenosine receptor A2b 1
11123985 10.1021/jm001047y Adenosine receptor A2a 1
11123985 10.1021/jm001047y Adenosine receptor A1 1
11831890 10.1021/jm0109614 Adenosine receptors; A2b & A3 1
11831890 10.1021/jm0109614 Adenosine receptors; A2a & A3 1
11831890 10.1021/jm0109614 Adenosine receptors; A1 & A3 1
11831890 10.1021/jm0109614 Adenosine receptor A3 1
11831890 10.1021/jm0109614 Adenosine receptor A2b 1
11831890 10.1021/jm0109614 Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine