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Compound Detail

CHEMBL4755789

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C=CCn1c(=O)/c(=C/CCCCCCCCCCC)[nH]c(=O)/c1=C/c1ccccc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4755789
Phase Preclinical
Structure Type MOL
InChI Key IPOJXDMGAOFJBT-JCHGEHAFSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

438.6
MW (Da)
4.26
ALogP
4
HBA
1
HBD
64.1
PSA (Ų)
0.35
QED
0
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H38N2O3
MW 438.61
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.07

Literature References

PubMed DOI Target Context # Activities
27318124 10.1016/j.ejmech.2016.06.002 U-937 1
27318124 10.1016/j.ejmech.2016.06.002 K562 1
27318124 10.1016/j.ejmech.2016.06.002 HL-60 1
27318124 10.1016/j.ejmech.2016.06.002 A549 1
27318124 10.1016/j.ejmech.2016.06.002 MCF7 1
27318124 10.1016/j.ejmech.2016.06.002 HeLa 1
27318124 10.1016/j.ejmech.2016.06.002 DU-145 1
27318124 10.1016/j.ejmech.2016.06.002 HT-29 1

Data from ChEMBL 36 via Core Engine