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Compound Detail

CHEMBL164783

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COc1ccc(C(=O)Nc2cccc(-c3ccccc3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL164783
Phase Preclinical
Structure Type MOL
InChI Key HXKOLFZOERCMAG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

303.4
MW (Da)
4.61
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17NO2
MW 303.36
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.13

Activity Summary

Ki 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 10000.0 nM 5.0 Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK ... 11262085

Literature References

PubMed DOI Target Context # Activities
11262085 10.1021/jm0003945 Adenosine receptor A1 1
11262085 10.1021/jm0003945 Adenosine receptor A2a 1
11262085 10.1021/jm0003945 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine