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Compound Detail

CHEMBL359044

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

Basic Information

ChEMBL ID CHEMBL359044
Phase Preclinical
Structure Type MOL
InChI Key SFQLGHQUUPLEHJ-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

464.9
MW (Da)
5.08
ALogP
8
HBA
2
HBD
115.2
PSA (Ų)
0.36
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21ClN8O2
MW 464.92
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.90

Activity Summary

Ki 10 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 7.4 6.8 39.8 5
Adenosine receptor A2b
CHEMBL255
 Ki 7.21 7.21 61.0 1
Adenosine receptor A1
CHEMBL226
 Ki 7.0 7.0 100.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 6.94 6.94 114.8 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 40.0 nM 7.4 Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CH... 11123985
Adenosine receptor A3 Ki = 40.0 nM 7.4 Binding affinity for human adenosine A3 receptor 15634009
Adenosine receptor A3 Ki = 40.0 nM 7.4 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 39.81 nM 7.4 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A2b Ki = 61.0 nM 7.21 Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells; ra... 11123985
Adenosine receptor A1 Ki = 100.0 nM 7.0 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... 11123985
Adenosine receptor A2a Ki = 115.0 nM 6.94 Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in C... 11123985
Adenosine receptor A2a Ki = 114.82 nM 6.94 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A2a Ki = 115.0 nM 6.94 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A3 Ki = 39810.72 nM 4.4 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
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 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