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Compound Detail

CHEMBL115959

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c1ccc(-c2nc(CCc3cccc(OCC4N=NN=N4)c3)oc2-c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL115959
Phase Preclinical
Structure Type MOL
InChI Key VYCUBRYQGTVNHD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

423.5
MW (Da)
6.33
ALogP
7
HBA
0
HBD
84.7
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21N5O2
MW 423.48
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.45

Activity Summary

IC50 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1500.0 nM 5.82 Inhibition of ADP-induced human platelet aggregation. 1404230

Literature References

PubMed DOI Target Context # Activities
1404230 10.1021/jm00097a006 Unchecked 1

Data from ChEMBL 36 via Core Engine