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Compound Detail

CHEMBL5399661

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COc1cccc(CNCC(O)Cn2c3ccccc3c3ccccc32)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5399661
Phase Preclinical
Structure Type MOL
InChI Key XTNGDSBNZBRBCD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

360.5
MW (Da)
3.95
ALogP
4
HBA
2
HBD
46.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N2O2
MW 360.46
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.77

Activity Summary

IC50 2 meas. best 4.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dynamin-1
CHEMBL4958
 IC50 4.87 4.87 13500.0 1
Unchecked
CHEMBL612545
 IC50 4.1 4.1 80100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dynamin-1 IC50 = 13500.0 nM 4.87 Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) ... 36577213
Unchecked IC50 = 80100.0 nM 4.1 Inhibition of clathrin-mediated endocytosis in serum-starved human U2OS cells as... 36577213

Literature References

PubMed DOI Target Context # Activities
36577213 10.1016/j.ejmech.2022.115001 Dynamin-1 1
36577213 10.1016/j.ejmech.2022.115001 Unchecked 1

Data from ChEMBL 36 via Core Engine