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Compound Detail

CHEMBL484497

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O=C(Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12)c1cccc(I)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL484497
Phase Preclinical
Structure Type MOL
InChI Key AUKCJGDVUGSSLX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

507.3
MW (Da)
3.89
ALogP
6
HBA
1
HBD
81.3
PSA (Ų)
0.38
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H14IN5O2
MW 507.29
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness -1.71

Activity Summary

Ki 1 meas. best 6.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL4975
 Ki 6.33 6.33 473.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 473.0 nM 6.33 Displacement of [125I]DPCPX from adenosine A1 receptor in bovine brain membrane 18468446

Literature References

PubMed DOI Target Context # Activities
18468446 10.1016/j.bmc.2008.04.039 Adenosine receptor A1 1
18468446 10.1016/j.bmc.2008.04.039 Unchecked 1
18468446 10.1016/j.bmc.2008.04.039 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine