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Compound Detail

CHEMBL426906

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NC[C@H]1CC[C@H]2CN(c3cc4nc(-c5ccco5)nn4c(N)n3)CCN2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL426906
Phase Preclinical
Structure Type MOL
InChI Key KTTCVAOWXLLINN-OLZOCXBDSA-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 -1.87

Activity Summary

Ki 1 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL302
 Ki 7.25 7.25 56.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 56.0 nM 7.25 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