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Compound Detail

CHEMBL141550

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O=C(Nc1cccc(Cl)c1)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL141550
Phase Preclinical
Structure Type MOL
InChI Key DWZXGZAHYQTPLP-UHFFFAOYSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

439.3
MW (Da)
5.49
ALogP
6
HBA
2
HBD
97.3
PSA (Ų)
0.39
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H12Cl2N6O2
MW 439.26
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness -2.09

Activity Summary

Ki 10 meas. best 9.72
IC50 1 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 9.72 8.97 0.2 4
Adenosine receptor A3
CHEMBL256
 IC50 8.62 8.62 2.4 1
Adenosine receptor A1
CHEMBL226
 Ki 8.09 8.09 8.1 2
Adenosine receptor A2a
CHEMBL251
 Ki 8.02 8.02 9.5 2
Adenosine receptor A2b
CHEMBL255
 Ki 7.52 7.52 30.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 0.19 nM 9.72 Displacement of [3]-MRE-3008F20 from human Adenosine A3 receptor expressed in CH... 11831890
Adenosine receptor A3 Ki = 0.19 nM 9.72 Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CH... 11123985
Adenosine receptor A3 Ki = 0.19 nM 9.72 Binding affinity for human adenosine A3 receptor 15634009
Adenosine receptor A3 IC50 = 2.4 nM 8.62 Inhibition of cAMP accumulation in CHO cells expressing human adenosine A3 recep... 11123985
Adenosine receptor A1 Ki = 8.1 nM 8.09 Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cell... 11831890
Adenosine receptor A1 Ki = 8.1 nM 8.09 Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cel... 11123985
Adenosine receptor A2a Ki = 9.5 nM 8.02 Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in CHO... 11831890
Adenosine receptor A2a Ki = 9.5 nM 8.02 Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in C... 11123985
Adenosine receptor A2b Ki = 30.0 nM 7.52 Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 ... 11831890
Adenosine receptor A2b Ki = 30.0 nM 7.52 Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells; ra... 11123985
Adenosine receptor A3 Ki = 190.11 nM 6.72 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
11831890 10.1021/jm0109614 Adenosine receptor A1 1
11831890 10.1021/jm0109614 Adenosine receptor A2a 1
11831890 10.1021/jm0109614 Adenosine receptor A2b 1
11831890 10.1021/jm0109614 Adenosine receptor A3 1
11831890 10.1021/jm0109614 Adenosine receptors; A1 & A3 1
11831890 10.1021/jm0109614 Adenosine receptors; A2a & A3 1
11831890 10.1021/jm0109614 Adenosine receptors; A2b & A3 1
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

Data from ChEMBL 36 via Core Engine