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Compound Detail

CHEMBL4104667

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CCOC(=O)C(CC)[N+]1(C)CCc2cc(OC)c3cc2[C@@H]1Cc1ccc(cc1)Oc1cc(ccc1OC)C[C@H]1c2c(cc(OC)c(OC)c2O3)CCN1C.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4104667
Phase Preclinical
Structure Type MOL
InChI Key AKJXACZWZCPVOO-HHKZEDCYSA-M
Parent Compound CHEMBL4116163
Active Moiety CHEMBL4116163
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

737.9
MW (Da)
8.02
ALogP
9
HBA
0
HBD
84.9
PSA (Ų)
0.13
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H53BrN2O8
MW 817.82
Aromatic Rings 4
Heavy Atoms 54
NP-Likeness 1.55

Activity Summary

IC50 2 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.8 4.8 15700.0 1
MCF7
CHEMBL387
 IC50 4.78 4.78 16600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 15700.0 nM 4.8 Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay 28057423
MCF7 IC50 = 16600.0 nM 4.78 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