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Compound Detail

CHEMBL5069593

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CC[N+](C)(CCO)CCCCCCOc1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(OCCCCCC[N+](C)(CC)CCO)cc2)cc1.[I-].[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5069593
Phase Preclinical
Structure Type MOL
InChI Key DWQBDFVZXDLCTQ-UHFFFAOYSA-L
Parent Compound CHEMBL5095514
Active Moiety CHEMBL5095514
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

705.1
MW (Da)
8.74
ALogP
4
HBA
2
HBD
58.9
PSA (Ų)
0.08
QED
2
Ro5 Violations
24
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C45H72I2N2O4
MW 958.89
Aromatic Rings 2
Heavy Atoms 51
NP-Likeness 0.06

Activity Summary

IC50 2 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.96 5.96 1100.0 1
Unchecked
CHEMBL612545
 IC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 1100.0 nM 5.96 Antiproliferative activity against human MCF7 cells measured by WST-1 assay -
Unchecked IC50 = 1500.0 nM 5.82 Antiproliferative activity against human DT-22 cells measured by WST-1 assay -

Data from ChEMBL 36 via Core Engine