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Compound Detail

CHEMBL5400226

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N#C[C@@H](CC1=NN2C(N)=NC(NC3CCCCC3)=NC2N1)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5400226
Phase Preclinical
Structure Type MOL
InChI Key NYYIZAWZYAHEKU-ZSYIFEHUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
-0.89
ALogP
9
HBA
4
HBD
157.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H21N9O
MW 331.38
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness -0.45

Activity Summary

EC50 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-12
CHEMBL612556
 EC50 8.52 8.52 3.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-12 EC50 = 3.0 nM 8.52 Neuroprotective activity against CORT-induced damage in rat PC-12 cells measured... 37536264

Literature References

PubMed DOI Target Context # Activities
37536264 10.1016/j.bmc.2023.117406 PC-12 1

Data from ChEMBL 36 via Core Engine