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Compound Detail

CHEMBL138332

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CCCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL138332
Phase Preclinical
Structure Type MOL
InChI Key NFDDKDIFVJEASK-UHFFFAOYSA-N
5
Targets
22
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

436.9
MW (Da)
4.44
ALogP
8
HBA
2
HBD
115.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17ClN8O2
MW 436.86
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -2.11

Activity Summary

Ki 20 meas. best 9.31
IC50 2 meas. best 8.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 9.31 8.7111 0.5 9
Adenosine receptor A3
CHEMBL256
 IC50 8.28 8.27 5.3 2
Adenosine receptor A1
CHEMBL226
 Ki 7.52 7.52 30.0 3
Adenosine receptor A2b
CHEMBL255
 Ki 7.24 7.24 57.0 2
Adenosine receptor A2a
CHEMBL251
 Ki 5.91 5.91 1220.0 5
Adenosine receptor A1
CHEMBL318
 Ki 5.8 5.8 1582.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 0.49 nM 9.31 Displacement of [125]AB-MECA from human Adenosine A3 receptor expressed in HEK29... 10579811
Adenosine receptor A3 Ki = 0.9 nM 9.05 Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CH... 11123985
Adenosine receptor A3 Ki = 0.91 nM 9.04 Displacement of [3H]MRE3008-F20 binding at human Adenosine A3 receptor expressed... 11831890
Adenosine receptor A3 Ki = 0.91 nM 9.04 Binding affinity for human adenosine A3 receptor 15634009
Adenosine receptor A3 Ki = 0.912 nM 9.04 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 0.91 nM 9.04 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 0.91 nM 9.04 Antagonist activity at human adenosine A3 receptor 21511471
Adenosine receptor A3 Ki = 0.9099 nM 9.04 Binding affinity to human adenosine A3 receptor -
Adenosine receptor A3 IC50 = 5.3 nM 8.28 Inhibitory concentration as antagonistic activity against cAMP generation inhibi... 10579811
Adenosine receptor A3 IC50 = 5.5 nM 8.26 Inhibition of cAMP accumulation in CHO cells expressing human adenosine A3 recep... 11123985
Adenosine receptor A1 Ki = 30.0 nM 7.52 Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cell... 10579811
Adenosine receptor A1 Ki = 30.0 nM 7.52 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... 11123985
Adenosine receptor A1 Ki = 30.0 nM 7.52 Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cell... 11831890
Adenosine receptor A2b Ki = 57.0 nM 7.24 Displacement of [3H]-DPCPX from human Adenosine A2B receptor expressed in HEK293... 11831890
Adenosine receptor A2b Ki = 57.0 nM 7.24 Displacement of [3H]-DPCPX from Adenosine A2b receptor expressed in CHO cells; r... 11123985
Adenosine receptor A2a Ki = 1220.0 nM 5.91 Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK... 11831890
Adenosine receptor A2a Ki = 1221.0 nM 5.91 Displacement of [3H]-SCH- 58261 from human Adenosine A2A receptor expressed in H... 10579811
Adenosine receptor A2a Ki = 1220.0 nM 5.91 Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in C... 11123985
Adenosine receptor A2a Ki = 1230.27 nM 5.91 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A2a Ki = 1220.0 nM 5.91 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513

Literature References

PubMed DOI Target Context # Activities
10579811 10.1021/jm991114s Adenosine receptor A3 4
11123985 10.1021/jm001047y Adenosine receptor A3 3
10579811 10.1021/jm991114s Unchecked 2
19501513 10.1016/j.bmc.2009.05.038 Adenosine receptor A3 2
19501513 10.1016/j.bmc.2009.05.038 Adenosine receptor A2a 2
10579811 10.1021/jm991114s Adenosine receptor A2a 2
10579811 10.1021/jm991114s Adenosine receptor A1 2
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 A1 1
10579811 10.1021/jm991114s Adenosine receptors; A1 & A3 1
10579811 10.1021/jm991114s Adenosine receptors; A2a & A3 1
11123985 10.1021/jm001047y Adenosine receptor A1 1
11123985 10.1021/jm001047y Adenosine receptor A2a 1
- 10.1007/s00044-013-0849-0 Adenosine receptor A3 1
11831890 10.1021/jm0109614 Adenosine receptor A3 1
11123985 10.1021/jm001047y Adenosine receptors; A1 & A3 1
11123985 10.1021/jm001047y Adenosine receptors; A2a & A3 1
11831890 10.1021/jm0109614 Adenosine receptor A2b 1

Data from ChEMBL 36 via Core Engine