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Compound Detail

CHEMBL513249

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O=C(Nc1ccc(Cn2cc3c(=O)[nH]cnc3n2)cc1)Nc1ccc(OCc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL513249
Phase Preclinical
Structure Type MOL
InChI Key HCYUUHNRSAUFHE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

466.5
MW (Da)
4.39
ALogP
6
HBA
3
HBD
113.9
PSA (Ų)
0.33
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22N6O3
MW 466.50
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.20

Activity Summary

Ki 1 meas. best 6.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.97 6.97 108.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 108.0 nM 6.97 Inhibition of bovine spleen adenosine deaminase type 9 by spectrophotometry 19226143

Literature References

PubMed DOI Target Context # Activities
19226143 10.1021/jm801427r Unchecked 1

Data from ChEMBL 36 via Core Engine