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Compound Detail

CHEMBL100121

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CCOC(=O)CCN1CCN(c2cc(-c3ccccc3)nc3nc(C)ccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL100121
Phase Preclinical
Structure Type MOL
InChI Key IWDYDSAEPJGCCN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
3.68
ALogP
6
HBA
0
HBD
58.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N4O2
MW 404.51
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.25

Activity Summary

Ki 1 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL4975
 Ki 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 1200.0 nM 5.92 Binding affinity against adenosine A1 receptor in bovine cortical membranes usin... 15163184

Literature References

PubMed DOI Target Context # Activities
15163184 10.1021/jm030977p Adenosine receptor A1 2
15163184 10.1021/jm030977p Adenosine receptor A2a 2
15163184 10.1021/jm030977p Unchecked 2

Data from ChEMBL 36 via Core Engine