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Compound Detail

CHEMBL88584

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C=CCn1c(=O)c2c(nc(-c3ccc(S(=O)(=O)O)cc3)n2C)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL88584
Phase Preclinical
Structure Type MOL
InChI Key CDMZOKMMANFJMU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
0.53
ALogP
8
HBA
1
HBD
116.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H16N4O5S
MW 376.39
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.31

Activity Summary

Ki 1 meas. best 4.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL302
 Ki 4.57 4.57 27000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 27000.0 nM 4.57 Binding affinity for adenosine A2A receptor from rat brain membranes using [3H]C... 8410976

Literature References

PubMed DOI Target Context # Activities
8410976 10.1021/jm00070a007 Adenosine receptor A1 1
8410976 10.1021/jm00070a007 Adenosine receptor A2a 1
17417631 10.1038/nchembio873 Unchecked 1

Data from ChEMBL 36 via Core Engine