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Compound Detail

CHEMBL57076

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CCCn1c(=O)c2nc(C3CCCC3C(=O)N(C)CCN(C)C)[nH]c2n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL57076
Phase Preclinical
Structure Type MOL
InChI Key AMDKNJXHYHSSLT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

432.6
MW (Da)
1.61
ALogP
7
HBA
1
HBD
96.2
PSA (Ų)
0.65
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 C22H36N6O3
MW 432.57
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.88

Activity Summary

Ki 1 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 Ki 7.28 7.28 53.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 53.0 nM 7.28 Antagonist activity against adenosine A1 receptor in human platelets 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