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Compound Detail

CHEMBL591235

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CCCn1c(=O)c2c(ncn2CCN(CC)CCO)n(CCc2ccc(N)cc2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL591235
Phase Preclinical
Structure Type MOL
InChI Key VNYUXHOJOYUEEJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
0.91
ALogP
9
HBA
2
HBD
111.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H32N6O3
MW 428.54
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.33

Activity Summary

Ki 1 meas. best 9.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 Ki 9.24 9.24 0.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 0.58 nM 9.24 Binding affinity to human adenosine A1 receptor 20188574

Literature References

PubMed DOI Target Context # Activities
20188574 10.1016/j.bmc.2010.01.072 Adenosine receptor A1 1
20188574 10.1016/j.bmc.2010.01.072 Adenosine receptor A2a 1
20188574 10.1016/j.bmc.2010.01.072 Adenosine receptor A2b 1

Data from ChEMBL 36 via Core Engine