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Compound Detail

CHEMBL294869

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CCCn1c(=O)c2nc(C3CCC(C(=O)N(C)CCN(C)C)CC3)[nH]c2n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL294869
Phase Preclinical
Structure Type MOL
InChI Key VADKLJKKGYYWKJ-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

446.6
MW (Da)
2.00
ALogP
7
HBA
1
HBD
96.2
PSA (Ų)
0.64
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 C23H38N6O3
MW 446.60
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.18

Activity Summary

Ki 4 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 Ki 7.77 7.42 17.0 2
Adenosine A2 receptor
CHEMBL2094117
 Ki 6.58 6.465 260.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 17.0 nM 7.77 Antagonist activity against adenosine A1 receptor in human platelets 1694546
Adenosine receptor A1 Ki = 85.0 nM 7.07 Antagonist activity against adenosine A1 receptor in human platelets 1694546
Adenosine A2 receptor Ki = 260.0 nM 6.58 Antagonistic activity against adenosine A2 receptor in rat adipocytes 1694546
Adenosine A2 receptor Ki = 450.0 nM 6.35 Antagonistic activity against adenosine A2 receptor in rat adipocytes 1694546

Literature References

PubMed DOI Target Context # Activities
1694546 10.1021/jm00169a012 Adenosine receptor A1 2
1694546 10.1021/jm00169a012 Adenosine A2 receptor 2

Data from ChEMBL 36 via Core Engine