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Compound Detail

CHEMBL2112483

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CCOC(=O)C1=C(C)NC(C2CCCCC2)=C(C(=O)OCc2ccccc2)C1C#Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2112483
Phase Preclinical
Structure Type MOL
InChI Key KVZSUMCDFGRSBQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

483.6
MW (Da)
5.67
ALogP
5
HBA
1
HBD
64.6
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H33NO4
MW 483.61
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -0.36

Activity Summary

Ki 1 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 6.64 6.64 229.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 229.0 nM 6.64 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