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Compound Detail

CHEMBL1644952

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O=C1NCN(c2ccccc2)C12CCN(CCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1644952
Phase Preclinical
Structure Type MOL
InChI Key UPNUCNMCLAYXBG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

461.6
MW (Da)
4.92
ALogP
3
HBA
1
HBD
35.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29F2N3O
MW 461.56
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.64

Activity Summary

EC50 1 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
H4
CHEMBL1075452
 EC50 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
H4 EC50 = 2100.0 nM 5.68 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