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Compound Detail

CHEMBL17003

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CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3)[nH]c2n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL17003
Phase Preclinical
Structure Type MOL
InChI Key GNWZTRBDJOQWCR-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

540.4
MW (Da)
4.15
ALogP
7
HBA
2
HBD
111.0
PSA (Ų)
0.33
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26BrN5O4
MW 540.42
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.41

Activity Summary

Ki 10 meas. best 8.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2b
CHEMBL255
 Ki 8.63 8.625 2.4 2
Adenosine receptor A1
CHEMBL318
 Ki 8.13 8.13 7.5 1
Adenosine receptor A1
CHEMBL226
 Ki 7.13 7.13 73.5 2
Adenosine receptor A2a
CHEMBL302
 Ki 6.66 6.66 221.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 5.79 5.785 1640.0 2
Adenosine receptor A3
CHEMBL256
 Ki 5.64 5.635 2300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2b Ki = 2.35 nM 8.63 Antagonist activity against human A2B adenosine receptor expressed in HEK293 cel... 10737749
Adenosine receptor A2b Ki = 2.399 nM 8.62 Binding affinity to recombinant human adenosine A2B receptor 16392813
Adenosine receptor A1 Ki = 7.46 nM 8.13 Antagonist activity against adenosine A1 receptor in rat brain membrane in prese... 10737749
Adenosine receptor A1 Ki = 73.5 nM 7.13 Antagonist activity against recombinant human adenosine A1 receptor expressed in... 10737749
Adenosine receptor A1 Ki = 74.13 nM 7.13 Binding affinity to recombinant human adenosine A1 receptor 16392813
Adenosine receptor A2a Ki = 221.0 nM 6.66 Antagonist activity against adenosine A2A receptor in rat striatal membrane in p... 10737749
Adenosine receptor A2a Ki = 1640.0 nM 5.79 Antagonist activity against recombinant human adenosine A2A receptor expressed i... 10737749
Adenosine receptor A2a Ki = 1659.59 nM 5.78 Binding affinity to recombinant human adenosine A2A receptor 16392813
Adenosine receptor A3 Ki = 2300.0 nM 5.64 Antagonist activity against human adenosine A3 receptor expressed in HEK cells i... 10737749
Adenosine receptor A3 Ki = 2344.23 nM 5.63 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