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Compound Detail

CHEMBL2414246

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CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2414246
Phase Preclinical
Structure Type MOL
InChI Key DLNWMWYCSOQYSQ-UHFFFAOYSA-M
Parent Compound CHEMBL1624075
Active Moiety CHEMBL1624075
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

360.6
MW (Da)
7.74
ALogP
0
HBA
0
HBD
0.0
PSA (Ų)
0.20
QED
1
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H46BrN
MW 440.55
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 0.16

Activity Summary

IC50 8 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.2 6.2 630.0 1
CCRF-CEM
CHEMBL382
 IC50 6.05 6.05 900.0 1
MCF7
CHEMBL387
 IC50 6.0 6.0 1000.0 1
HeLa
CHEMBL399
 IC50 5.55 5.55 2800.0 1
MDA-MB-231
CHEMBL400
 IC50 5.46 5.46 3500.0 1
HUVEC
CHEMBL613979
 IC50 5.12 5.12 7500.0 1
ADMET
CHEMBL612558
 IC50 4.82 4.82 15000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 630.0 nM 6.2 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 23792315
CCRF-CEM IC50 = 900.0 nM 6.05 Cytotoxicity against human CCRF-CEM cells after 72 hrs by MTT assay 23792315
MCF7 IC50 = 1000.0 nM 6.0 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 23792315
HeLa IC50 = 2800.0 nM 5.55 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay 23792315
MDA-MB-231 IC50 = 3500.0 nM 5.46 Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay 23792315
HUVEC IC50 = 7500.0 nM 5.12 Cytotoxicity against HUVEC after 72 hrs by MTT assay 23792315
ADMET IC50 = 15000.0 nM 4.82 Cytotoxicity against CHOK1 cells after 24 hrs by MTT assay 25442318
ADMET IC50 = 15000.0 nM 4.82 Cytotoxicity against CHOK1 cells after 24 hrs by MTT assay 26774252

Literature References

PubMed DOI Target Context # Activities
26774252 10.1016/j.bmc.2016.01.006 Staphylococcus aureus 6
26774252 10.1016/j.bmc.2016.01.006 Klebsiella pneumoniae 6
25442318 10.1016/j.bmcl.2014.09.060 Klebsiella pneumoniae 6
25442318 10.1016/j.bmcl.2014.09.060 Staphylococcus aureus 6
25442318 10.1016/j.bmcl.2014.09.060 Trichosporon asahii 3
26774252 10.1016/j.bmc.2016.01.006 Pseudomonas aeruginosa 3
25442318 10.1016/j.bmcl.2014.09.060 Nakaseomyces glabratus 3
25442318 10.1016/j.bmcl.2014.09.060 Pichia kudriavzevii 3
25442318 10.1016/j.bmcl.2014.09.060 Candida tropicalis 3
25442318 10.1016/j.bmcl.2014.09.060 Candida albicans 3
25442318 10.1016/j.bmcl.2014.09.060 Pseudomonas aeruginosa 3
25442318 10.1016/j.bmcl.2014.09.060 Escherichia coli 3
25442318 10.1016/j.bmcl.2014.09.060 Enterococcus sp. 3
25442318 10.1016/j.bmcl.2014.09.060 Staphylococcus epidermidis 3
25442318 10.1016/j.bmcl.2014.09.060 Aspergillus fumigatus 3
25442318 10.1016/j.bmcl.2014.09.060 Lichtheimia corymbifera 3
26774252 10.1016/j.bmc.2016.01.006 Staphylococcus epidermidis 3
25442318 10.1016/j.bmcl.2014.09.060 Trichophyton mentagrophytes 3
26774252 10.1016/j.bmc.2016.01.006 Enterococcus sp. 3
26774252 10.1016/j.bmc.2016.01.006 Escherichia coli 3

Data from ChEMBL 36 via Core Engine