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Compound Detail

CHEMBL17002

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

Basic Information

ChEMBL ID CHEMBL17002
Phase Preclinical
Structure Type MOL
InChI Key ZKUCFFYOQOJLGT-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

503.6
MW (Da)
3.59
ALogP
8
HBA
2
HBD
128.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29N5O5
MW 503.56
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.30

Activity Summary

Ki 11 meas. best 8.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2b
CHEMBL255
 Ki 8.86 8.86 1.4 3
Adenosine receptor A1
CHEMBL318
 Ki 7.42 7.42 37.6 1
Adenosine receptor A2a
CHEMBL251
 Ki 6.95 6.95 112.0 2
Adenosine receptor A1
CHEMBL226
 Ki 6.8 6.8 157.0 2
Adenosine receptor A3
CHEMBL256
 Ki 6.64 6.64 230.0 2
Adenosine receptor A2a
CHEMBL302
 Ki 6.26 6.26 548.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2b Ki = 1.39 nM 8.86 Antagonist activity against human A2B adenosine receptor expressed in HEK293 cel... 10737749
Adenosine receptor A2b Ki = 1.39 nM 8.86 Antagonist activity against human adenosine A2B receptor 20537438
Adenosine receptor A2b Ki = 1.39 nM 8.86 Displacement of [125I]IABOPX to human A2B receptor assessed as inhibition consta... 34019396
Adenosine receptor A1 Ki = 37.6 nM 7.42 Antagonist activity against adenosine A1 receptor in rat brain membrane in prese... 10737749
Adenosine receptor A2a Ki = 112.0 nM 6.95 Antagonist activity against recombinant human adenosine A2A receptor expressed i... 10737749
Adenosine receptor A2a Ki = 112.0 nM 6.95 Antagonist activity against human adenosine A2A receptor 20537438
Adenosine receptor A1 Ki = 157.0 nM 6.8 Antagonist activity against recombinant human adenosine A1 receptor expressed in... 10737749
Adenosine receptor A1 Ki = 157.0 nM 6.8 Antagonist activity against human adenosine A1 receptor 20537438
Adenosine receptor A3 Ki = 230.0 nM 6.64 Antagonist activity against human adenosine A3 receptor expressed in HEK cells i... 10737749
Adenosine receptor A3 Ki = 230.0 nM 6.64 Antagonist activity against human adenosine A3 receptor 20537438
Adenosine receptor A2a Ki = 548.0 nM 6.26 Antagonist activity against adenosine A2A receptor in rat striatal membrane in p... 10737749

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
20537438 10.1016/j.ejmech.2010.04.039 Adenosine receptor A2b 1
20537438 10.1016/j.ejmech.2010.04.039 Adenosine receptor A2a 1
20537438 10.1016/j.ejmech.2010.04.039 Adenosine receptor A1 1
20537438 10.1016/j.ejmech.2010.04.039 Adenosine receptor A3 1
34019396 10.1021/acs.jmedchem.1c00261 Adenosine receptor A2b 1

Data from ChEMBL 36 via Core Engine