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Compound Detail

CHEMBL419306

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CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1/C=C/c1ccc(N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL419306
Phase Preclinical
Structure Type MOL
InChI Key FFUDKHMUBGWKAN-VCZPBOOASA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
5.15
ALogP
6
HBA
2
HBD
94.1
PSA (Ų)
0.36
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 C26H28N2O4
MW 432.52
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.28

Activity Summary

Ki 4 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 6.7 6.7 198.0 2
Adenosine receptor A2a
CHEMBL302
 Ki 4.58 4.58 26000.0 1
Adenosine receptor A1
CHEMBL318
 Ki 4.51 4.51 31000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 198.0 nM 6.7 Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor. 9258367
Adenosine receptor A3 Ki = 198.0 nM 6.7 Binding affinity against cloned human adenosine A3 receptor by radioligand bindi... 8917655
Adenosine receptor A2a Ki = 26000.0 nM 4.58 Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatal memb... 8917655
Adenosine receptor A1 Ki = 31000.0 nM 4.51 Binding affinity against adenosine A1 receptor in rat cerebral cortex membrane b... 8917655

Literature References

PubMed DOI Target Context # Activities
9258367 10.1021/jm970091j Adenosine receptor A1 1
9258367 10.1021/jm970091j Adenosine receptor A2a 1
9258367 10.1021/jm970091j Adenosine receptor A3 1
9258367 10.1021/jm970091j Unchecked 1
8917655 10.1021/jm960457c Adenosine receptor A1 1
8917655 10.1021/jm960457c Adenosine receptor A2a 1
8917655 10.1021/jm960457c Adenosine receptor A3 1
8917655 10.1021/jm960457c Unchecked 1

Data from ChEMBL 36 via Core Engine