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Compound Detail

CHEMBL5414459

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OC(CNCc1ccc(-c2ccccc2)cc1)Cn1c2ccccc2c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5414459
Phase Preclinical
Structure Type MOL
InChI Key TXOPJZDHTYNPTO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
5.61
ALogP
3
HBA
2
HBD
37.2
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H26N2O
MW 406.53
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -0.62

Activity Summary

IC50 2 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dynamin-1
CHEMBL4958
 IC50 5.14 5.14 7200.0 1
Unchecked
CHEMBL612545
 IC50 5.0 5.0 9900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dynamin-1 IC50 = 7200.0 nM 5.14 Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) ... 36577213
Unchecked IC50 = 9900.0 nM 5.0 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