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Compound Detail

CHEMBL17123

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CCCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(CCCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL17123
Phase Preclinical
Structure Type MOL
InChI Key XOJJNLCMZUFINT-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
2.62
ALogP
7
HBA
2
HBD
119.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26N4O5
MW 414.46
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.86

Activity Summary

Ki 10 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 7.37 7.37 43.1 2
Adenosine receptor A2b
CHEMBL255
 Ki 7.32 7.32 48.0 1
Adenosine receptor A3
CHEMBL256
 Ki 7.04 7.04 90.3 1
Adenosine receptor A1
CHEMBL226
 Ki 6.83 6.83 149.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 6.06 6.06 874.0 2
Adenosine receptor A2a
CHEMBL251
 Ki 5.59 5.59 2540.0 1
Adenosine receptor A3
CHEMBL3360
 Ki 5.56 5.06 2750.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 43.1 nM 7.37 Antagonist activity against adenosine A1 receptor in rat brain membrane in prese... 10737749
Adenosine receptor A1 Ki = 43.1 nM 7.37 Displacement of [3H]PIA from adenosine A1 receptors of rat brain membrane 7932565
Adenosine receptor A2b Ki = 48.0 nM 7.32 Antagonist activity against human A2B adenosine receptor expressed in HEK293 cel... 10737749
Adenosine receptor A3 Ki = 90.3 nM 7.04 Antagonist activity against human adenosine A3 receptor expressed in HEK cells u... 10737749
Adenosine receptor A1 Ki = 149.0 nM 6.83 Antagonist activity against recombinant human adenosine A1 receptor expressed in... 10737749
Adenosine receptor A2a Ki = 874.0 nM 6.06 Antagonist activity against adenosine A2A receptor in rat striatal membrane in p... 10737749
Adenosine receptor A2a Ki = 874.0 nM 6.06 Displacement of [3H]-CGS- 21680 from adenosine A2a receptors of rat striatal mem... 7932565
Adenosine receptor A2a Ki = 2540.0 nM 5.59 Antagonist activity against recombinant human adenosine A2A receptor expressed i... 10737749
Adenosine receptor A3 Ki = 2750.0 nM 5.56 Antagonist activity against rat adenosine A3 receptor using [125I]I-AB-MECA or [... 10737749
Adenosine receptor A3 Ki = 27500.0 nM 4.56 Displacement of [125I]AB-MECA from membranes of CHO cells stably transfected wit... 7932565

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 A3 2
10737749 10.1021/jm990421v Adenosine receptor A2b 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
7932565 10.1021/jm00046a022 Adenosine receptor A1 1
7932565 10.1021/jm00046a022 Adenosine receptor A2a 1
7932565 10.1021/jm00046a022 Adenosine receptor A3 1
7932565 10.1021/jm00046a022 Adenosine receptors; A1 & A3 1
7932565 10.1021/jm00046a022 Adenosine receptor A2a and A3 1

Data from ChEMBL 36 via Core Engine