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Compound Detail

CHEMBL2113582

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CC(C)SC[C@H]1O[C@@H](n2cnc3c(N)nc(I)nc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2113582
Phase Preclinical
Structure Type MOL
InChI Key WOXGODBYBFTUCN-WOUKDFQISA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

451.3
MW (Da)
0.77
ALogP
9
HBA
3
HBD
119.3
PSA (Ų)
0.46
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 C13H18IN5O3S
MW 451.29
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.62

Activity Summary

Ki 2 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 6.26 6.26 546.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 6.09 6.09 820.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 546.0 nM 6.26 Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [1... 11784146
Adenosine receptor A2a Ki = 820.0 nM 6.09 Binding affinity at Adenosine A2A receptor in rat striatal membrane by [3H]ZM-24... 11784146

Literature References

PubMed DOI Target Context # Activities
11784146 10.1021/jm010952v Adenosine receptor A2a 2
11784146 10.1021/jm010952v Adenosine receptor A3 2
11784146 10.1021/jm010952v Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine