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Compound Detail

CHEMBL4552783

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O=C1/C(=C/c2ccc(O)c(O)c2)Cc2cc3c(cc21)OCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4552783
Phase Preclinical
Structure Type MOL
InChI Key XFLNZDWKDFCPNO-QDEBKDIKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

296.3
MW (Da)
2.65
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12O5
MW 296.28
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.70

Activity Summary

Ki 1 meas. best 5.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL302
 Ki 5.97 5.97 1070.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 1070.0 nM 5.97 Displacement of [3H]NECA from adenosine A2A receptor in rat striatal membranes b... 30881617

Literature References

PubMed DOI Target Context # Activities
30881617 10.1039/C8MD00540K Adenosine receptor A1 2
30881617 10.1039/C8MD00540K Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine