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Compound Detail

CHEMBL1644951

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O=C1NCN(c2ccccc2)C12CCN(CCCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2

Basic Information

ChEMBL ID CHEMBL1644951
Phase Preclinical
Structure Type MOL
InChI Key WIEBFBJSXGCMNT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

489.6
MW (Da)
5.70
ALogP
3
HBA
1
HBD
35.6
PSA (Ų)
0.41
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H33F2N3O
MW 489.61
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.55

Activity Summary

EC50 1 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
H4
CHEMBL1075452
EC50 5.33 5.33 4700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
H4 EC50 = 4700.0 nM 5.33 Induction of autophagy in human H4 cells expressing LC3 using DAPI staining afte... 21126871

Literature References

PubMed DOI Target Context # Activities
21126871 10.1016/j.bmcl.2010.11.029 H4 1

Data from ChEMBL 36 via Core Engine