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Compound Detail

CHEMBL4288799

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COc1ccc2c(c1)c(/C=C1\CC[C@@H]3[C@H]4CCCN5CCC[C@H](CN3C1=O)[C@@H]45)cn2Cc1ccc(OCc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4288799
Phase Preclinical
Structure Type MOL
InChI Key QWPLHBZWPXGYFF-XKHUZNESSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

601.8
MW (Da)
7.16
ALogP
5
HBA
0
HBD
46.9
PSA (Ų)
0.21
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H43N3O3
MW 601.79
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness -0.14

Activity Summary

IC50 11 meas. best 6.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.03 6.03 940.0 2
HepG2
CHEMBL395
 IC50 6.03 5.9233 930.0 3
CNE-2
CHEMBL4296409
 IC50 5.91 5.91 1240.0 1
SMMC-7721
CHEMBL613831
 IC50 5.88 5.88 1320.0 2
HeLa
CHEMBL399
 IC50 5.84 5.84 1440.0 2
CNE
CHEMBL613824
 IC50 5.72 5.72 1890.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 930.0 nM 6.03 Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay 30125725
MCF7 IC50 = 940.0 nM 6.03 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 30125725
HepG2 IC50 = 930.0 nM 6.03 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 38107170
MCF7 IC50 = 940.0 nM 6.03 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 38107170
CNE-2 IC50 = 1240.0 nM 5.91 Antiproliferative activity against human CNE2 cells after 72 hrs by MTT assay 30125725
SMMC-7721 IC50 = 1320.0 nM 5.88 Antiproliferative activity against human SMMC7721 cells after 72 hrs by MTT assa... 30125725
SMMC-7721 IC50 = 1320.0 nM 5.88 Antiproliferative activity against human SMMC-7721 cells assessed as reduction i... 38107170
HeLa IC50 = 1440.0 nM 5.84 Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay 30125725
HeLa IC50 = 1440.0 nM 5.84 Antiproliferative activity against human human HeLa cells assessed as reduction ... 38107170
CNE IC50 = 1890.0 nM 5.72 Antiproliferative activity against human CNE1 cells after 72 hrs by MTT assay 30125725
HepG2 IC50 = 1960.0 nM 5.71 Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay 30125725

Literature References

PubMed DOI Target Context # Activities
30125725 10.1016/j.ejmech.2018.08.021 HepG2 19
30125725 10.1016/j.ejmech.2018.08.021 SMMC-7721 1
30125725 10.1016/j.ejmech.2018.08.021 HeLa 1
30125725 10.1016/j.ejmech.2018.08.021 CNE 1
30125725 10.1016/j.ejmech.2018.08.021 CNE-2 1
30125725 10.1016/j.ejmech.2018.08.021 MCF7 1
30125725 10.1016/j.ejmech.2018.08.021 DNA topoisomerase 1 1
30125725 10.1016/j.ejmech.2018.08.021 Mus musculus 1
38107170 10.1039/d3md00560g HepG2 1
38107170 10.1039/d3md00560g SMMC-7721 1
38107170 10.1039/d3md00560g HeLa 1
38107170 10.1039/d3md00560g MCF7 1

Data from ChEMBL 36 via Core Engine