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Compound Detail

CHEMBL27081

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CCCn1c(=O)c2nc(-c3ccc(OCC(=O)ON4C(=O)CCC4=O)cc3)[nH]c2n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL27081
Phase Preclinical
Structure Type MOL
InChI Key NPCYZVFLXAHEOX-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

483.5
MW (Da)
1.36
ALogP
10
HBA
1
HBD
145.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N5O7
MW 483.48
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.79

Activity Summary

Ki 7 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 8.05 7.64 9.0 3
Adenosine receptor A2b
CHEMBL255
 Ki 8.01 8.01 9.8 1
Adenosine A2 receptor
CHEMBL2094257
 Ki 7.4 7.4 40.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 6.9 6.9 127.0 1
Adenosine receptor A3
CHEMBL256
 Ki 6.64 6.64 227.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 9.0 nM 8.05 Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[... 2709373
Adenosine receptor A1 Ki = 9.0 nM 8.05 Binding affinity towards adenosine A1 receptor in rat cerebral cortical membrane... 2993622
Adenosine receptor A2b Ki = 9.75 nM 8.01 Antagonist activity against human A2B adenosine receptor expressed in HEK293 cel... 10737749
Adenosine A2 receptor Ki = 40.0 nM 7.4 Binding affinity against A2 adenosine receptor in guinea pig cerebral cortical s... 2993622
Adenosine receptor A2a Ki = 127.0 nM 6.9 Antagonist activity against adenosine A2A receptor in rat striatal membrane in p... 10737749
Adenosine receptor A1 Ki = 153.0 nM 6.82 Antagonist activity against adenosine A1 receptor in rat brain membrane in prese... 10737749
Adenosine receptor A3 Ki = 227.0 nM 6.64 Antagonist activity against human adenosine A3 receptor expressed in HEK cells i... 10737749

Literature References

PubMed DOI Target Context # Activities
2709373 10.1021/jm00125a019 Adenosine receptor A1 3
10737749 10.1021/jm990421v Adenosine receptor A1 1
10737749 10.1021/jm990421v Adenosine receptor A2a 1
10737749 10.1021/jm990421v Adenosine receptor A2b 1
10737749 10.1021/jm990421v Adenosine receptor A3 1
2993622 10.1021/jm00147a038 Adenosine receptor A1 1
2993622 10.1021/jm00147a038 Adenosine A2 receptor 1
2993622 10.1021/jm00147a038 Unchecked 1

Data from ChEMBL 36 via Core Engine