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Compound Detail

CHEMBL330286

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CCCCn1cc2c(nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL330286
Phase Preclinical
Structure Type MOL
InChI Key XMCVJFCDPDUAPT-UHFFFAOYSA-N
4
Targets
21
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
4.19
ALogP
9
HBA
2
HBD
124.4
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N8O3
MW 446.47
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.75

Activity Summary

Ki 20 meas. best 9.49
IC50 1 meas. best 8.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 9.49 9.1567 0.3 9
Adenosine receptor A3
CHEMBL256
 IC50 8.39 8.39 4.1 1
Adenosine receptor A2a
CHEMBL251
 Ki 7.1 7.1 79.4 5
Adenosine receptor A1
CHEMBL226
 Ki 6.53 6.53 296.0 3
Adenosine receptor A2b
CHEMBL255
 Ki 6.52 6.52 303.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 0.32 nM 9.49 Displacement of [3H]MRE3008-F20 from human Adenosine A3 receptor expressed in HE... 11831890
Adenosine receptor A3 Ki = 0.32 nM 9.49 Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CH... 11123985
Adenosine receptor A3 Ki = 0.32 nM 9.49 Displacement of [3H]MRE3008-F20 from human Adenosine A3 receptor expressed in CH... 11495585
Adenosine receptor A3 Ki = 0.32 nM 9.49 Binding affinity for human adenosine A3 receptor 15634009
Adenosine receptor A3 Ki = 0.32 nM 9.49 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 0.3236 nM 9.49 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 0.32 nM 9.49 Antagonist activity at human adenosine A3 receptor 21511471
Adenosine receptor A3 Ki = 0.3199 nM 9.49 Binding affinity to human adenosine A3 receptor -
Adenosine receptor A3 IC50 = 4.1 nM 8.39 Inhibition of cAMP accumulation in CHO cells expressing human adenosine A3 recep... 11123985
Adenosine receptor A2a Ki = 80.0 nM 7.1 Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in C... 11123985
Adenosine receptor A2a Ki = 80.0 nM 7.1 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A2a Ki = 79.43 nM 7.1 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A2a Ki = 80.0 nM 7.1 Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in CHO... 11495585
Adenosine receptor A2a Ki = 80.0 nM 7.1 Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK... 11831890
Adenosine receptor A1 Ki = 296.0 nM 6.53 Displacement of [3H]-DPCPX from human Adenosine A1 receptor expressed in CHO cel... 11831890
Adenosine receptor A1 Ki = 296.0 nM 6.53 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... 11123985
Adenosine receptor A1 Ki = 296.0 nM 6.53 Displacement of [3H]DPCPX from human Adenosine A1 receptor in CHO cells 11495585
Adenosine receptor A2b Ki = 303.0 nM 6.52 Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 ... 11831890
Adenosine receptor A2b Ki = 303.0 nM 6.52 Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells; ra... 11123985
Adenosine receptor A2b Ki = 303.0 nM 6.52 Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 ... 11495585

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
11123985 10.1021/jm001047y Adenosine receptors; A2a & A3 1
11831890 10.1021/jm0109614 Adenosine receptor A1 1
11831890 10.1021/jm0109614 Adenosine receptor A2a 1
11495585 10.1021/jm010818a Adenosine receptors; A1 & A3 1
11495585 10.1021/jm010818a Adenosine receptor A3 1
- 10.1007/s00044-013-0849-0 Adenosine receptor A3 1
11495585 10.1021/jm010818a Adenosine receptor A2a 1
11495585 10.1021/jm010818a Adenosine receptor A1 1
11123985 10.1021/jm001047y Adenosine receptors; A2b & A3 1
11831890 10.1021/jm0109614 Adenosine receptor A3 1
11123985 10.1021/jm001047y Adenosine receptors; A1 & A3 1
11831890 10.1021/jm0109614 Adenosine receptor A2b 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

Data from ChEMBL 36 via Core Engine