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Compound Detail

CHEMBL275149

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CCCn1c(=O)c2nc(-c3ccc(OCC(=O)N(Cc4ccccc4)Cc4ccccc4)cc3)[nH]c2n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL275149
Phase Preclinical
Structure Type MOL
InChI Key HMEDGXBEDQKBKZ-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

565.7
MW (Da)
4.98
ALogP
7
HBA
1
HBD
102.2
PSA (Ų)
0.23
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H35N5O4
MW 565.67
Aromatic Rings 5
Heavy Atoms 42
NP-Likeness -1.08

Activity Summary

Ki 10 meas. best 8.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2b
CHEMBL255
 Ki 8.01 8.01 9.9 2
Adenosine receptor A1
CHEMBL318
 Ki 6.78 6.78 167.0 1
Adenosine receptor A3
CHEMBL256
 Ki 6.55 6.55 284.0 2
Adenosine receptor A2a
CHEMBL251
 Ki 6.19 6.19 642.0 2
Adenosine receptor A1
CHEMBL226
 Ki 6.16 6.16 690.0 2
Adenosine receptor A2a
CHEMBL302
 Ki 5.56 5.56 2750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2b Ki = 9.88 nM 8.01 Antagonist activity against human A2B adenosine receptor expressed in HEK293 cel... 10737749
Adenosine receptor A2b Ki = 9.88 nM 8.01 Antagonist activity against human adenosine A2B receptor 20537438
Adenosine receptor A1 Ki = 167.0 nM 6.78 Antagonist activity against adenosine A1 receptor in rat brain membrane in prese... 10737749
Adenosine receptor A3 Ki = 284.0 nM 6.55 Antagonist activity against human adenosine A3 receptor expressed in HEK cells i... 10737749
Adenosine receptor A3 Ki = 284.0 nM 6.55 Antagonist activity against human adenosine A3 receptor 20537438
Adenosine receptor A2a Ki = 642.0 nM 6.19 Antagonist activity against recombinant human adenosine A2A receptor expressed i... 10737749
Adenosine receptor A2a Ki = 642.0 nM 6.19 Antagonist activity against human adenosine A2A receptor 20537438
Adenosine receptor A1 Ki = 690.0 nM 6.16 Antagonist activity against recombinant human adenosine A1 receptor expressed in... 10737749
Adenosine receptor A1 Ki = 690.0 nM 6.16 Antagonist activity against human adenosine A1 receptor 20537438
Adenosine receptor A2a Ki = 2750.0 nM 5.56 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

Data from ChEMBL 36 via Core Engine