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Compound Detail

CHEMBL375772

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NC[C@@H]1CC[C@H]2CN(c3cc(N)n4nc(-c5ccco5)nc4n3)CCN2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL375772
Phase Preclinical
Structure Type MOL
InChI Key JXXCDQGHOXYUBX-STQMWFEESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

368.4
MW (Da)
0.83
ALogP
9
HBA
2
HBD
114.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24N8O
MW 368.45
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.85

Activity Summary

Ki 1 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL302
 Ki 6.43 6.43 370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 370.0 nM 6.43 Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane 15566292

Literature References

PubMed DOI Target Context # Activities
15566292 10.1021/jm0494321 Adenosine receptor A2a 1
15566292 10.1021/jm0494321 Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine