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Compound Detail

CHEMBL141154

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CCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL141154
Phase Preclinical
Structure Type MOL
InChI Key NWAXVCISHHAARQ-UHFFFAOYSA-N
6
Targets
24
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

422.8
MW (Da)
4.05
ALogP
8
HBA
2
HBD
115.2
PSA (Ų)
0.45
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 C19H15ClN8O2
MW 422.84
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness -2.17

Activity Summary

Ki 22 meas. best 8.8
IC50 2 meas. best 7.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 8.8 8.5 1.6 10
Adenosine receptor A3
CHEMBL256
 IC50 7.83 7.825 14.8 2
Adenosine receptor A2b
CHEMBL255
 Ki 6.82 6.82 150.0 2
Adenosine receptor A2a
CHEMBL251
 Ki 6.75 6.744 180.0 5
Adenosine receptor A1
CHEMBL226
 Ki 6.6 6.6 249.0 3
Adenosine receptor A1
CHEMBL318
 Ki 5.57 5.57 2699.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 5.55 5.55 2799.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 1.6 nM 8.8 Displacement of [3H]MRE3008-F20 from human Adenosine A3 receptor expressed in HE... 11831890
Adenosine receptor A3 Ki = 1.6 nM 8.8 Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CH... 11123985
Adenosine receptor A3 Ki = 1.6 nM 8.8 Binding affinity for human adenosine A3 receptor 15634009
Adenosine receptor A3 Ki = 1.585 nM 8.8 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 1.6 nM 8.8 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 1.6 nM 8.8 Antagonist activity at human adenosine A3 receptor 21511471
Adenosine receptor A3 Ki = 1.6 nM 8.8 Binding affinity to human adenosine A3 receptor -
Adenosine receptor A3 Ki = 2.09 nM 8.68 Displacement of [125]AB-MECA from human Adenosine A3 receptor expressed in HEK29... 10579811
Adenosine receptor A3 Ki = 2.1 nM 8.68 Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CH... 16821770
Adenosine receptor A3 IC50 = 14.8 nM 7.83 Inhibition of cAMP accumulation in CHO cells expressing human adenosine A3 recep... 11123985
Adenosine receptor A3 IC50 = 15.1 nM 7.82 Inhibitory concentration as antagonistic activity against cAMP generation inhibi... 10579811
Adenosine receptor A2b Ki = 150.0 nM 6.82 Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells; ra... 11123985
Adenosine receptor A2b Ki = 150.0 nM 6.82 Displacement of [3H]-DPCPX from human Adenosine A2B receptor expressed in HEK293... 11831890
Adenosine receptor A2a Ki = 180.0 nM 6.75 Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK... 11831890
Adenosine receptor A2a Ki = 180.0 nM 6.75 Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in C... 11123985
Adenosine receptor A2a Ki = 180.0 nM 6.75 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A2a Ki = 181.97 nM 6.74 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A2a Ki = 185.0 nM 6.73 Displacement of specific [3H]-SCH- 58261 binding at human Adenosine A2A receptor... 10579811
Adenosine receptor A1 Ki = 249.0 nM 6.6 Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cell... 11831890
Adenosine receptor A1 Ki = 249.0 nM 6.6 Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cell... 10579811

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