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Compound Detail

CHEMBL313136

SIMENDAN
🧪 Phase II
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🧪 Phase II
CC1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL313136
Name SIMENDAN
Phase Phase II
Structure Type MOL
InChI Key WHXMKTBCFHIYNQ-UHFFFAOYSA-N

Known Names

Simendan
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
1
Known Names

Molecular Properties

280.3
MW (Da)
1.36
ALogP
6
HBA
2
HBD
113.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Racemic

Flags

Natural Product
USAN Stem -dan

Extended Properties

Molecular Formula C14H12N6O
MW 280.29
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.69

Activity Summary

IC50 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 3
CHEMBL2094125
 IC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 3 IC50 = 1500.0 nM 5.82 Inhibition of phosphodiesterase 3 -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(01)80288-2 NON-PROTEIN TARGET 1
- 10.1016/S0960-894X(01)80288-2 Phosphodiesterase 3 1

Data from ChEMBL 36 via Core Engine