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Compound Detail

CHEMBL4105566

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

Basic Information

ChEMBL ID CHEMBL4105566
Phase Preclinical
Structure Type MOL
InChI Key OXBBPSSLCGKDOX-ZUMGYCRCSA-L
Parent Compound CHEMBL4116232
Active Moiety CHEMBL4116232
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

712.9
MW (Da)
6.18
ALogP
8
HBA
2
HBD
95.8
PSA (Ų)
0.21
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 C42H52Cl2N2O8
MW 783.79
Aromatic Rings 4
Heavy Atoms 52
NP-Likeness 1.64

Activity Summary

IC50 2 meas. best 5.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.03 5.03 9320.0 1
HepG2
CHEMBL395
 IC50 5.01 5.01 9670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 9320.0 nM 5.03 Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay 28057423
HepG2 IC50 = 9670.0 nM 5.01 Antiproliferative activity against human HepG2 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