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Compound Detail

CHEMBL483116

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CS(=O)(=O)Nc1nc2c([N+](=O)[O-])cccc2n2c(=O)n(-c3ccccc3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL483116
Phase Preclinical
Structure Type MOL
InChI Key YEULDWCDACRTPC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
1.31
ALogP
9
HBA
1
HBD
141.5
PSA (Ų)
0.40
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 C16H12N6O5S
MW 400.38
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.43

Activity Summary

Ki 1 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL4975
 Ki 5.55 5.55 2840.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 2840.0 nM 5.55 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