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Compound Detail

CHEMBL2355417

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

Basic Information

ChEMBL ID CHEMBL2355417
Phase Preclinical
Structure Type MOL
InChI Key KHSLHYAUZSPBIU-UHFFFAOYSA-M
Parent Compound CHEMBL1907001
Active Moiety CHEMBL1907001
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

304.5
MW (Da)
6.18
ALogP
0
HBA
0
HBD
0.0
PSA (Ų)
0.30
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H38BrN
MW 384.45
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.19

Activity Summary

IC50 10 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.7 5.8363 20.0 8
ADMET
CHEMBL612558
 IC50 4.54 4.54 29000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 20.0 nM 7.7 PubChem BioAssay. SNU-C1 viability from Cell TiterGlo-IC50. (Class of assay: c... -
Unchecked IC50 = 464.89 nM 6.33 PubChem BioAssay. HT-29 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Unchecked IC50 = 738.24 nM 6.13 PubChem BioAssay. DLD-1 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Unchecked IC50 = 1962.5 nM 5.71 PubChem BioAssay. HCT116 viability from Cell TiterGlo-IC50. (Class of assay: c... -
Unchecked IC50 = 3067.1 nM 5.51 PubChem BioAssay. RKO viability from Cell TiterGlo-IC50. (Class of assay: conf... -
Unchecked IC50 = 6932.94 nM 5.16 PubChem BioAssay. VEGF stimulated ADSC/ECFC co-culture nuclear area decrease (vi... -
Unchecked IC50 = 7945.2 nM 5.1 PubChem BioAssay. SW480 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Unchecked IC50 = 8992.5 nM 5.05 PubChem BioAssay. Colo320 viability from Cell TiterGlo-IC50. (Class of assay: ... -
ADMET IC50 = 29000.0 nM 4.54 Cytotoxicity against CHOK1 cells after 24 hrs by MTT assay 25442318
ADMET IC50 = 29000.0 nM 4.54 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 Klebsiella pneumoniae 6
25442318 10.1016/j.bmcl.2014.09.060 Klebsiella pneumoniae 6
26774252 10.1016/j.bmc.2016.01.006 Staphylococcus aureus 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
26774252 10.1016/j.bmc.2016.01.006 Escherichia coli 3
26774252 10.1016/j.bmc.2016.01.006 Enterococcus sp. 3
26774252 10.1016/j.bmc.2016.01.006 Staphylococcus epidermidis 3
25442318 10.1016/j.bmcl.2014.09.060 Trichophyton mentagrophytes 3
25442318 10.1016/j.bmcl.2014.09.060 Lichtheimia corymbifera 3
25442318 10.1016/j.bmcl.2014.09.060 Aspergillus fumigatus 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

Data from ChEMBL 36 via Core Engine