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Compound Detail

CHEMBL344284

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CCOC(=O)C1=C(c2ccc(Cl)cc2)N=C(C)/C(=C(/O)OCC)C1/C=C/c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL344284
Phase Preclinical
Structure Type MOL
InChI Key BRGLBHOTVMLKET-ANDANUJZSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

451.9
MW (Da)
6.22
ALogP
5
HBA
1
HBD
68.1
PSA (Ų)
0.40
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 C26H26ClNO4
MW 451.95
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.47

Activity Summary

Ki 2 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 6.11 6.11 785.0 1
Adenosine receptor A1
CHEMBL318
 Ki 4.48 4.48 33000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 785.0 nM 6.11 Binding affinity against cloned human adenosine A3 receptor by radioligand bindi... 8917655
Adenosine receptor A1 Ki = 33000.0 nM 4.48 Binding affinity against adenosine A1 receptor in rat cerebral cortex membrane b... 8917655

Literature References

PubMed DOI Target Context # Activities
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