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Compound Detail

CHEMBL483802

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CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](C(=O)N(C)C)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL483802
Phase Preclinical
Structure Type MOL
InChI Key DCPUPQXTRBXGMH-FLNNQWSLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

356.8
MW (Da)
-0.77
ALogP
9
HBA
3
HBD
125.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H17ClN6O4
MW 356.77
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.15

Activity Summary

Ki 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 5.82 5.82 1513.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 1513.56 nM 5.82 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