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Compound Detail

CHEMBL370378

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Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3)cc2n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL370378
Phase Preclinical
Structure Type MOL
InChI Key AZGRESCKAVVMKU-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

483.3
MW (Da)
3.01
ALogP
6
HBA
2
HBD
98.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19BrN4O4
MW 483.32
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.30

Activity Summary

Kd 4 meas. best 8.53
Ki 4 meas. best 8.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2b
CHEMBL255
 Ki 8.58 8.58 2.6 2
Adenosine receptor A2b
CHEMBL255
 Kd 8.53 8.295 3.0 2
Adenosine receptor A1
CHEMBL226
 Ki 7.74 7.74 18.2 1
Adenosine receptor A2a
CHEMBL302
 Kd 6.9 6.9 125.9 1
Adenosine receptor A2a
CHEMBL251
 Kd 5.99 5.99 1023.3 1
Adenosine receptor A2a
CHEMBL251
 Ki 5.91 5.91 1230.3 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 20.0 ng.hr.mL-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2b Ki = 2.63 nM 8.58 Binding affinity to recombinant human adenosine A2B receptor 16392813
Adenosine receptor A2b Ki = 2.63 nM 8.58 Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 ... 18226909
Adenosine receptor A2b Kd = 2.951 nM 8.53 Antagonist potency against adenosine A2B receptor of guinea pig thoracic aortic ... 16392813
Adenosine receptor A2b Kd = 8.71 nM 8.06 Antagonist potency at cloned recombinant human adenosine A2B receptor transfecte... 16392813
Adenosine receptor A1 Ki = 18.2 nM 7.74 Binding affinity to recombinant human adenosine A1 receptor 16392813
Adenosine receptor A2a Kd = 125.89 nM 6.9 Antagonist potency against adenosine A2A receptor of Sprague-Dawley rat aortic s... 16392813
Adenosine receptor A2a Kd = 1023.29 nM 5.99 Antagonist potency at cloned recombinant human adenosine A2A receptor transfecte... 16392813
Adenosine receptor A2a Ki = 1230.27 nM 5.91 Binding affinity to recombinant human adenosine A2A receptor 16392813

Literature References

PubMed DOI Target Context # Activities
16392813 10.1021/jm0506221 Adenosine receptor A2b 5
16392813 10.1021/jm0506221 Adenosine receptor A2a 4
18226909 10.1016/j.bmc.2008.01.002 Unchecked 3
16392813 10.1021/jm0506221 Adenosine A2 receptor 1
16392813 10.1021/jm0506221 Adenosine receptor A1 1
16392813 10.1021/jm0506221 Adenosine receptor A3 1
16697192 10.1016/j.bmcl.2006.04.074 Rattus norvegicus 1
16697192 10.1016/j.bmcl.2006.04.074 No relevant target 1
18226909 10.1016/j.bmc.2008.01.002 Adenosine receptor A2b 1

Data from ChEMBL 36 via Core Engine