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Compound Detail

CHEMBL3093220

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CCCn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(Cc3ccccc3)CC2)n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3093220
Phase Preclinical
Structure Type MOL
InChI Key RVMWPRIDRXKPBW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

507.6
MW (Da)
1.73
ALogP
9
HBA
0
HBD
88.6
PSA (Ų)
0.46
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H37N7O3
MW 507.64
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.63

Activity Summary

Ki 1 meas. best 5.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL302
 Ki 5.08 5.08 8220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 8220.0 nM 5.08 Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum 24139167

Literature References

PubMed DOI Target Context # Activities
24139167 10.1016/j.bmc.2013.09.044 Adenosine receptor A1 3
24139167 10.1016/j.bmc.2013.09.044 Amine oxidase [flavin-containing] B 2
24139167 10.1016/j.bmc.2013.09.044 Adenosine receptor A3 2
24139167 10.1016/j.bmc.2013.09.044 Adenosine receptor A2b 2
24139167 10.1016/j.bmc.2013.09.044 Adenosine receptor A2a 2
24139167 10.1016/j.bmc.2013.09.044 Amine oxidase [flavin-containing] A 1

Data from ChEMBL 36 via Core Engine