Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3828044

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCn1c(=O)c2c(nc3n2CCCN3c2ccc(O)cc2)n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3828044
Phase Preclinical
Structure Type MOL
InChI Key RXNRMBNHEWCTIY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

383.4
MW (Da)
2.43
ALogP
8
HBA
1
HBD
85.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25N5O3
MW 383.45
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.36

Activity Summary

Ki 1 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL302
 Ki 6.11 6.11 785.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 785.0 nM 6.11 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