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Compound Detail

CHEMBL398498

HYMENIALDISINE 2
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CC(=O)NC1=NC(=O)/C(=C2\CCNC(=O)c3c2cc(Br)n3C(C)=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL398498
Name HYMENIALDISINE 2
Phase Preclinical
Structure Type MOL
InChI Key VAMZZBTXBZOVSP-FLIBITNWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

408.2
MW (Da)
0.38
ALogP
6
HBA
3
HBD
121.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14BrN5O4
MW 408.21
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 0.16

Activity Summary

IC50 2 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 6.89 6.89 128.8 1
Unchecked
CHEMBL612545
 IC50 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 130.0 nM 6.89 Inhibition of GSK3 17399989
Glycogen synthase kinase-3 beta IC50 = 128.82 nM 6.89 Inhibition of GSK3beta (unknown origin) expressed in Sf9 cells using GS1 as subs... -

Literature References

PubMed DOI Target Context # Activities
17399989 10.1016/j.bmc.2007.03.048 Unchecked 1
- 10.1007/s00044-007-9086-8 Glycogen synthase kinase-3 beta 1

Data from ChEMBL 36 via Core Engine