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Compound Detail

CHEMBL334776

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CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCc2ccc(N)c(I)c2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL334776
Phase Preclinical
Structure Type MOL
InChI Key AZWSEPNWIHTUNW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

507.4
MW (Da)
3.38
ALogP
6
HBA
2
HBD
98.7
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26IN5O2
MW 507.38
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.84

Activity Summary

Ki 1 meas. best 9.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 9.64 9.64 0.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 0.23 nM 9.64 Binding affinity against adenosine A1 receptor using [3H]-CHA or [3H]PIA as radi... 1738138

Literature References

PubMed DOI Target Context # Activities
1738138 10.1021/jm00081a001 Adenosine receptor A1 1
1738138 10.1021/jm00081a001 Adenosine A2 receptor 1
1738138 10.1021/jm00081a001 Adenosine receptors; A1 & A2 1

Data from ChEMBL 36 via Core Engine