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Compound Detail

CHEMBL521299

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COC(=O)c1ccc(C(=O)Nc2nc3ccccc3n3c(=O)n(-c4ccccc4)nc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL521299
Phase Preclinical
Structure Type MOL
InChI Key SUJWYCOLCGNFBS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

439.4
MW (Da)
3.07
ALogP
8
HBA
1
HBD
107.6
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H17N5O4
MW 439.43
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.23

Activity Summary

Ki 1 meas. best 6.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL4975
 Ki 6.97 6.97 106.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 106.0 nM 6.97 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