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Compound Detail

CHEMBL483954

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CNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL483954
Phase Preclinical
Structure Type MOL
InChI Key QAIIGSHVSKGYFL-LKCKTBJASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

328.7
MW (Da)
-1.57
ALogP
9
HBA
4
HBD
148.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H13ClN6O4
MW 328.72
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.44

Activity Summary

Ki 1 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 9.4 9.4 0.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 0.3981 nM 9.4 Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CH... 18973967

Literature References

PubMed DOI Target Context # Activities
18973967 10.1016/j.ejmech.2008.09.022 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine