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Compound Detail

CHEMBL66207

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CCCn1c(=O)c2nc(-c3ccc(OCOC(=O)CC)cc3)[nH]c2n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL66207
Phase Preclinical
Structure Type MOL
InChI Key BFBUSULVPOYYGY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
2.66
ALogP
8
HBA
1
HBD
108.2
PSA (Ų)
0.43
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 C21H26N4O5
MW 414.46
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.69

Activity Summary

Ki 1 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 7.89 7.89 13.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 13.0 nM 7.89 Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex ... 3806597

Literature References

PubMed DOI Target Context # Activities
3806597 10.1021/jm00384a037 Adenosine A2 receptor 1
3806597 10.1021/jm00384a037 Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine