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Compound Detail

CHEMBL251975

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CN1CCN(CC(=O)Nc2cc(-n3cccn3)nc(-c3ccco3)n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL251975
Phase Preclinical
Structure Type MOL
InChI Key QMZAMLTVEASZQQ-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
3
PK Parameters
13
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
1.11
ALogP
8
HBA
1
HBD
92.3
PSA (Ų)
0.72
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 C18H21N7O2
MW 367.41
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -2.81

Activity Summary

Ki 9 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Ki 8.57 8.5533 2.7 3
Adenosine receptor A2a
CHEMBL302
 Ki 7.58 7.58 26.0 1
Adenosine receptor A2b
CHEMBL255
 Ki 7.46 7.46 35.0 1
Adenosine receptor A1
CHEMBL226
 Ki 6.58 6.5733 266.0 3
Adenosine receptor A3
CHEMBL256
 Ki 6.18 6.18 660.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2870.0 ng.hr.mL-1 Rattus norvegicus
CL 6.0 mL.min-1.kg-1 Homo sapiens
F 79.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 2.7 nM 8.57 Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expr... 18189346
Adenosine receptor A2a Ki = 2.7 nM 8.57 Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK2... 18307292
Adenosine receptor A2a Ki = 3.0 nM 8.52 Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK... 18835161
Adenosine receptor A2a Ki = 26.0 nM 7.58 Displacement of [3H]ZM241385 from rat recombinant adenosine A2A receptor express... 18189346
Adenosine receptor A2b Ki = 35.0 nM 7.46 Displacement of [3H]MRS1754 from human adenosine A2B receptor 18189346
Adenosine receptor A1 Ki = 266.0 nM 6.58 Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed... 18189346
Adenosine receptor A1 Ki = 270.0 nM 6.57 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 c... 18307292
Adenosine receptor A1 Ki = 270.0 nM 6.57 Displacement of [3H]DPCPX form human adenosine A1 receptor expressed in HEK293 c... 18835161
Adenosine receptor A3 Ki = 660.0 nM 6.18 Displacement of [125I]AB-MECA from human adenosine A3 receptor 18189346

Literature References

PubMed DOI Target Context # Activities
18189346 10.1021/jm070623o No relevant target 3
18189346 10.1021/jm070623o Rattus norvegicus 3
18189346 10.1021/jm070623o Adenosine receptor A2a 2
18189346 10.1021/jm070623o Adenosine receptor A1 1
18189346 10.1021/jm070623o Unchecked 1
18189346 10.1021/jm070623o Liver microsomes 1
18189346 10.1021/jm070623o Adenosine receptor A2b 1
18189346 10.1021/jm070623o Adenosine receptor A3 1
18307292 10.1021/jm701185v Adenosine receptor A2a 1
18307292 10.1021/jm701185v Adenosine receptor A1 1
18307292 10.1021/jm701185v Unchecked 1
18835161 10.1016/j.bmcl.2008.09.048 Adenosine receptor A2a 1
18835161 10.1016/j.bmcl.2008.09.048 Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine