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Compound Detail

CHEMBL4551072

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O=C1COc2ccc(-c3ccc(O)cc3)cc2N1C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4551072
Phase Preclinical
Structure Type MOL
InChI Key BCIVBKRJAPKBCT-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

281.3
MW (Da)
2.95
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.92
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15NO3
MW 281.31
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.19

Activity Summary

IC50 2 meas. best 4.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.49 4.49 32730.0 1
MCF7
CHEMBL387
 IC50 4.48 4.48 32950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 32730.0 nM 4.49 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 31228810
MCF7 IC50 = 32950.0 nM 4.48 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31228810

Literature References

PubMed DOI Target Context # Activities
31228810 10.1016/j.ejmech.2019.06.021 PI3-kinase p110-delta/p85-alpha 2
31228810 10.1016/j.ejmech.2019.06.021 Serine/threonine-protein kinase mTOR 1
31228810 10.1016/j.ejmech.2019.06.021 A549 1
31228810 10.1016/j.ejmech.2019.06.021 HeLa 1
31228810 10.1016/j.ejmech.2019.06.021 HCT-116 1
31228810 10.1016/j.ejmech.2019.06.021 HepG2 1
31228810 10.1016/j.ejmech.2019.06.021 A-375 1
31228810 10.1016/j.ejmech.2019.06.021 MCF7 1

Data from ChEMBL 36 via Core Engine