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Compound Detail

CHEMBL4778249

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COc1ccc2[nH]cc(CCCN3CCN(C(=O)CN4CCN(C(=O)c5ccccc5Br)CC4)CC3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4778249
Phase Preclinical
Structure Type MOL
InChI Key KNTKFOVCJLHVIO-UHFFFAOYSA-N
0
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

582.5
MW (Da)
3.47
ALogP
5
HBA
1
HBD
72.1
PSA (Ų)
0.44
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H36BrN5O3
MW 582.54
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.23

Activity Summary

IC50 2 meas.

Literature References

PubMed DOI Target Context # Activities
32388114 10.1016/j.ejmech.2020.112368 No relevant target 1
32388114 10.1016/j.ejmech.2020.112368 Acetylcholinesterase 1
32388114 10.1016/j.ejmech.2020.112368 Sodium-dependent serotonin transporter 1
32388114 10.1016/j.ejmech.2020.112368 HEK293 1
32388114 10.1016/j.ejmech.2020.112368 SH-SY5Y 1

Data from ChEMBL 36 via Core Engine