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Compound Detail

CHEMBL4076452

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COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N+]1(C)CC(=O)[O-])Oc1c(OC)c(OC)cc3c1[C@H](C2)[N+](C)(CC(=O)[O-])CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4076452
Phase Preclinical
Structure Type MOL
InChI Key CUSHYNWDBFBRJS-WLSCIIQRSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

738.8
MW (Da)
3.69
ALogP
10
HBA
0
HBD
135.6
PSA (Ų)
0.25
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 C42H46N2O10
MW 738.83
Aromatic Rings 4
Heavy Atoms 54
NP-Likeness 1.47

Activity Summary

IC50 2 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 5.0 5.0 10000.0 1
MCF7
CHEMBL387
 IC50 4.84 4.84 14550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 10000.0 nM 5.0 Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay 28057423
MCF7 IC50 = 14550.0 nM 4.84 Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay 28057423

Literature References

PubMed DOI Target Context # Activities
28057423 10.1016/j.bmcl.2016.12.029 MCF7 1
28057423 10.1016/j.bmcl.2016.12.029 HepG2 1

Data from ChEMBL 36 via Core Engine