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Compound Detail

CHEMBL212625

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CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccccc5)CC4)cc3)[nH]c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL212625
Phase Preclinical
Structure Type MOL
InChI Key HHNGYTVWOXXKET-UHFFFAOYSA-N
5
Targets
19
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

508.6
MW (Da)
2.00
ALogP
7
HBA
2
HBD
124.2
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N6O4S
MW 508.60
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.53

Activity Summary

Ki 18 meas. best 8.88
IC50 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2b
CHEMBL255
 Ki 8.88 8.55 1.3 4
Adenosine receptor A2b
CHEMBL255
 IC50 8.0 8.0 10.1 1
Adenosine receptor A2a
CHEMBL302
 Ki 7.03 7.03 93.7 3
Adenosine receptor A1
CHEMBL318
 Ki 6.58 6.58 260.0 3
Adenosine receptor A2a
CHEMBL251
 Ki 6.32 6.32 484.0 4
Adenosine receptor A1
CHEMBL226
 Ki 5.68 5.68 2067.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2b Ki = 1.33 nM 8.88 Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expres... 19569717
Adenosine receptor A2b Ki = 3.6 nM 8.44 Displacement of [3H]PSB298 from human recombinant adenosine A2B receptor express... 16821798
Adenosine receptor A2b Ki = 3.6 nM 8.44 Binding affinity to human adenosine A2B receptor 19569717
Adenosine receptor A2b Ki = 3.6 nM 8.44 Antagonist activity against human adenosine A2B receptor 20537438
Adenosine receptor A2b IC50 = 10.1 nM 8.0 Antagonist activity at adenosine A2B receptor in human Jurkat T cells assessed a... 19569717
Adenosine receptor A2a Ki = 93.7 nM 7.03 Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membr... 16821798
Adenosine receptor A2a Ki = 93.7 nM 7.03 Displacement of [3H]MSX-2 from rat brain striatum adenosine A2A receptor 19569717
Adenosine receptor A2a Ki = 93.7 nM 7.03 Binding affinity to rat adenosine A2A receptor 19569717
Adenosine receptor A1 Ki = 260.0 nM 6.58 Displacement of [3H]CCPA from rat brain cortex adenosine A1 receptor 19569717
Adenosine receptor A1 Ki = 260.0 nM 6.58 Binding affinity to rat adenosine A1 receptor 19569717
Adenosine receptor A1 Ki = 260.0 nM 6.58 Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membra... 16821798
Adenosine receptor A2a Ki = 484.0 nM 6.32 Displacement of [3H]MSX2 from human recombinant adenosine A2A receptor expressed... 16821798
Adenosine receptor A2a Ki = 484.0 nM 6.32 Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expresse... 19569717
Adenosine receptor A2a Ki = 484.0 nM 6.32 Binding affinity to human adenosine A2A receptor 19569717
Adenosine receptor A2a Ki = 484.0 nM 6.32 Antagonist activity against human adenosine A2A receptor 20537438
Adenosine receptor A1 Ki = 2067.0 nM 5.68 Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... 16821798
Adenosine receptor A1 Ki = 2067.0 nM 5.68 Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells 19569717
Adenosine receptor A1 Ki = 2067.0 nM 5.68 Binding affinity to human adenosine A1 receptor 19569717
Adenosine receptor A1 Ki = 2070.0 nM 5.68 Antagonist activity against human adenosine A1 receptor 20537438

Literature References

PubMed DOI Target Context # Activities
19569717 10.1021/jm900413e Adenosine receptor A1 4
19569717 10.1021/jm900413e Adenosine receptor A2a 4
19569717 10.1021/jm900413e Adenosine receptor A2b 4
19569717 10.1021/jm900413e Adenosine receptor A3 3
24900277 10.1021/ml200189u Adenosine receptor A2b 3
16821798 10.1021/jm060277v Adenosine receptor A3 2
16821798 10.1021/jm060277v Adenosine receptor A2a 2
16821798 10.1021/jm060277v Adenosine receptor A1 2
16821798 10.1021/jm060277v Adenosine receptors; A2b & A3 1
16821798 10.1021/jm060277v Adenosine A2 receptor 1
16821798 10.1021/jm060277v Adenosine receptors; A1 & A2b 1
16821798 10.1021/jm060277v Adenosine receptor A2b 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