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Compound Detail

CHEMBL2112486

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CCOC(=O)C1=C(C)NC(C2CC2)=C(C(=O)OCc2ccccc2)C1C#Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2112486
Phase Preclinical
Structure Type MOL
InChI Key CAGJPODZEXPAJO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

441.5
MW (Da)
4.50
ALogP
5
HBA
1
HBD
64.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27NO4
MW 441.53
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.37

Activity Summary

Ki 1 meas. best 7.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 7.56 7.56 27.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 27.7 nM 7.56 Displacement of [125I]AB-MECA from adenosine A3 receptor from HEK293 cell membra... 9703464

Literature References

PubMed DOI Target Context # Activities
9703464 10.1021/jm980093j Adenosine receptor A1 1
9703464 10.1021/jm980093j Adenosine receptor A2a 1
9703464 10.1021/jm980093j Adenosine receptor A3 1
9703464 10.1021/jm980093j Unchecked 1

Data from ChEMBL 36 via Core Engine