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Compound Detail

CHEMBL520152

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COc1ccc(-n2nc3c(N(S(C)(=O)=O)S(C)(=O)=O)nc4ccccc4n3c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL520152
Phase Preclinical
Structure Type MOL
InChI Key GBCQZQVNIWDCGI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

463.5
MW (Da)
0.77
ALogP
10
HBA
0
HBD
132.9
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17N5O6S2
MW 463.50
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.11

Activity Summary

Ki 1 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 6.41 6.41 387.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 387.0 nM 6.41 Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed ... 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 Adenosine receptor A3 1
18468446 10.1016/j.bmc.2008.04.039 Unchecked 1

Data from ChEMBL 36 via Core Engine