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Compound Detail

CHEMBL3828237

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CN(C)CCOc1ccc(CCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3828237
Phase Preclinical
Structure Type MOL
InChI Key JKDVZKVTGDCWPU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
0.83
ALogP
9
HBA
0
HBD
77.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H30N6O3
MW 426.52
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.40

Activity Summary

Ki 1 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL302
 Ki 6.18 6.18 653.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 653.0 nM 6.18 Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membr... 27485602

Literature References

PubMed DOI Target Context # Activities
27485602 10.1016/j.bmc.2016.07.028 Adenosine receptor A1 4
27485602 10.1016/j.bmc.2016.07.028 Adenosine receptor A2a 4
27485602 10.1016/j.bmc.2016.07.028 Adenosine receptor A2b 4
27485602 10.1016/j.bmc.2016.07.028 Adenosine receptor A3 4

Data from ChEMBL 36 via Core Engine