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Compound Detail

CHEMBL344501

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Cn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL344501
Phase Preclinical
Structure Type MOL
InChI Key XMSLNRUNVUAOJS-UHFFFAOYSA-N
4
Targets
17
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

408.8
MW (Da)
3.57
ALogP
8
HBA
2
HBD
115.2
PSA (Ų)
0.47
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 C18H13ClN8O2
MW 408.81
Aromatic Rings 5
Heavy Atoms 29
NP-Likeness -2.16

Activity Summary

Ki 16 meas. best 9.4
IC50 1 meas. best 8.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 9.4 9.025 0.4 8
Adenosine receptor A3
CHEMBL256
 IC50 8.32 8.32 4.8 1
Adenosine receptor A2b
CHEMBL255
 Ki 6.69 6.69 205.0 2
Adenosine receptor A1
CHEMBL226
 Ki 6.46 6.46 350.0 2
Adenosine receptor A2a
CHEMBL251
 Ki 5.92 5.92 1195.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 0.4 nM 9.4 Displacement of [3H]MRE3008-F20 from human Adenosine A3 receptor expressed in HE... 11831890
Adenosine receptor A3 Ki = 0.4 nM 9.4 Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CH... 11123985
Adenosine receptor A3 Ki = 0.4 nM 9.4 Binding affinity for human adenosine A3 receptor 15634009
Adenosine receptor A3 Ki = 0.4 nM 9.4 Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CH... 16821770
Adenosine receptor A3 Ki = 0.3981 nM 9.4 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 0.4 nM 9.4 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 0.4 nM 9.4 Antagonist activity at human adenosine A3 receptor 21511471
Adenosine receptor A3 IC50 = 4.8 nM 8.32 Inhibition of cAMP accumulation in CHO cells expressing human adenosine A3 recep... 11123985
Adenosine receptor A2b Ki = 205.0 nM 6.69 Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 ... 11831890
Adenosine receptor A2b Ki = 205.0 nM 6.69 Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells; ra... 11123985
Adenosine receptor A1 Ki = 350.0 nM 6.46 Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cell... 11831890
Adenosine receptor A1 Ki = 350.0 nM 6.46 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... 11123985
Adenosine receptor A3 Ki = 398.11 nM 6.4 Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CH... 21163647
Adenosine receptor A2a Ki = 1195.0 nM 5.92 Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK... 11831890
Adenosine receptor A2a Ki = 1195.0 nM 5.92 Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in C... 11123985
Adenosine receptor A2a Ki = 1202.26 nM 5.92 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A2a Ki = 1195.0 nM 5.92 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 A2a 2
19501513 10.1016/j.bmc.2009.05.038 Adenosine receptor A3 2
21511471 10.1016/j.bmcl.2011.03.073 Adenosine receptor A3 1
11831890 10.1021/jm0109614 Adenosine receptor A1 1
21163647 10.1016/j.bmcl.2010.11.094 Adenosine receptor A3 1
16821770 10.1021/jm051112+ 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