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Compound Detail

CHEMBL16677

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CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccccc4)cc3)[nH]c2n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL16677
Phase Preclinical
Structure Type MOL
InChI Key PMGIEKWQRPFFJL-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

461.5
MW (Da)
3.39
ALogP
7
HBA
2
HBD
111.0
PSA (Ų)
0.40
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 C25H27N5O4
MW 461.52
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.36

Activity Summary

Ki 10 meas. best 8.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2b
CHEMBL255
 Ki 8.83 8.825 1.5 2
Adenosine receptor A2a
CHEMBL251
 Ki 8.65 8.12 2.2 2
Adenosine receptor A1
CHEMBL318
 Ki 8.38 8.38 4.2 1
Adenosine receptor A1
CHEMBL226
 Ki 7.4 7.395 40.1 2
Adenosine receptor A2a
CHEMBL302
 Ki 7.34 7.34 45.6 1
Adenosine receptor A3
CHEMBL256
 Ki 6.86 6.86 137.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2b Ki = 1.48 nM 8.83 Antagonist activity against human A2B adenosine receptor expressed in HEK293 cel... 10737749
Adenosine receptor A2b Ki = 1.514 nM 8.82 Binding affinity to recombinant human adenosine A2B receptor 16392813
Adenosine receptor A2a Ki = 2.239 nM 8.65 Binding affinity to recombinant human adenosine A2A receptor 16392813
Adenosine receptor A1 Ki = 4.22 nM 8.38 Antagonist activity against adenosine A1 receptor in rat brain membrane in prese... 10737749
Adenosine receptor A2a Ki = 25.8 nM 7.59 Antagonist activity against recombinant human adenosine A2A receptor expressed i... 10737749
Adenosine receptor A1 Ki = 40.1 nM 7.4 Antagonist activity against recombinant human adenosine A1 receptor expressed in... 10737749
Adenosine receptor A1 Ki = 40.74 nM 7.39 Binding affinity to recombinant human adenosine A1 receptor 16392813
Adenosine receptor A2a Ki = 45.6 nM 7.34 Antagonist activity against adenosine A2A receptor in rat striatal membrane in p... 10737749
Adenosine receptor A3 Ki = 137.0 nM 6.86 Antagonist activity against human adenosine A3 receptor expressed in HEK cells i... 10737749
Adenosine receptor A3 Ki = 138.04 nM 6.86 Binding affinity to recombinant human adenosine A3 receptor 16392813

Literature References

PubMed DOI Target Context # Activities
10737749 10.1021/jm990421v Adenosine receptor A1 2
10737749 10.1021/jm990421v Adenosine receptor A2a 2
10737749 10.1021/jm990421v Adenosine receptor A2b 1
10737749 10.1021/jm990421v Adenosine receptor A3 1
10737749 10.1021/jm990421v Adenosine receptors; A1 & A2b 1
10737749 10.1021/jm990421v Adenosine A2 receptor 1
10737749 10.1021/jm990421v Adenosine receptors; A2b & A3 1
16392813 10.1021/jm0506221 Adenosine receptor A2b 1
16392813 10.1021/jm0506221 Adenosine receptor A2a 1
16392813 10.1021/jm0506221 Adenosine A2 receptor 1
16392813 10.1021/jm0506221 Adenosine receptor A1 1
16392813 10.1021/jm0506221 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine