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Compound Detail

CHEMBL606436

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[N-]=[N+]=NC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O

Basic Information

ChEMBL ID CHEMBL606436
Phase Preclinical
Structure Type MOL
InChI Key SKWSYTVBPHWKHX-VTHZCTBJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

292.3
MW (Da)
-0.66
ALogP
9
HBA
3
HBD
168.1
PSA (Ų)
0.38
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 C10H12N8O3
MW 292.26
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 1.03

Activity Summary

Ki 1 meas. best 7.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P3 purinoceptor
CHEMBL612413
Ki 7.09 7.09 81.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P3 purinoceptor Ki = 81.0 nM 7.09 Binding activity was evaluated on P3 purinoceptor-like protein from rat brain me... 9667957

Literature References

PubMed DOI Target Context # Activities
9667957 10.1021/jm9802822 P3 purinoceptor 1

Data from ChEMBL 36 via Core Engine