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Compound Detail

CHEMBL606435

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CN(C)C(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL606435
Phase Preclinical
Structure Type MOL
InChI Key IATMAQXWZNAXLV-QQIVLSGASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

308.3
MW (Da)
-1.88
ALogP
9
HBA
3
HBD
139.6
PSA (Ų)
0.59
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 C12H16N6O4
MW 308.30
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.53

Activity Summary

Ki 1 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P3 purinoceptor
CHEMBL612413
 Ki 4.68 4.68 21000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P3 purinoceptor Ki = 21000.0 nM 4.68 Binding activity was evaluated on P3 purinoceptor-like protein from rat brain me... 9667957

Literature References

PubMed DOI Target Context # Activities
7365748 10.1021/jm00177a021 Canis familiaris 6
7365748 10.1021/jm00177a021 Mus musculus 2
9667957 10.1021/jm9802822 P3 purinoceptor 1

Data from ChEMBL 36 via Core Engine