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Compound Detail

CHEMBL4780578

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O=C(CN1CCN(C(=O)c2cccc(F)c2)CC1)N1CCN(CCCc2c[nH]c3ccccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4780578
Phase Preclinical
Structure Type MOL
InChI Key XQJSWNOLFZXYRD-UHFFFAOYSA-N
0
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

491.6
MW (Da)
2.84
ALogP
4
HBA
1
HBD
62.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H34FN5O2
MW 491.61
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.46

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