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Compound Detail

CHEMBL320661

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CCCn1c(=O)c2c(nc(C(C3CC3)C3CC3)n2CC(=O)O)n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL320661
Phase Preclinical
Structure Type MOL
InChI Key RBHXLLSXYPDIMG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

388.5
MW (Da)
2.17
ALogP
7
HBA
1
HBD
99.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H28N4O4
MW 388.47
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.69

Activity Summary

Ki 1 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL2304404
 Ki 5.16 5.16 6900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 6900.0 nM 5.16 Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes... 1501234

Literature References

PubMed DOI Target Context # Activities
1501234 10.1021/jm00094a022 Rattus norvegicus 9
1501234 10.1021/jm00094a022 Adenosine receptor A1 1
1501234 10.1021/jm00094a022 Adenosine A2 receptor 1
1501234 10.1021/jm00094a022 Adenosine receptors; A1 & A2 1

Data from ChEMBL 36 via Core Engine