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Compound Detail

CHEMBL1375045

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

Basic Information

ChEMBL ID CHEMBL1375045
Phase Preclinical
Structure Type MOL
InChI Key VUFOSBDICLTFMS-UHFFFAOYSA-M
Parent Compound CHEMBL1550879
Active Moiety CHEMBL1550879
5
Targets
30
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

298.6
MW (Da)
6.56
ALogP
0
HBA
0
HBD
0.0
PSA (Ų)
0.22
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H44BrN
MW 378.48
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 0.30

Activity Summary

IC50 23 meas. best 8.4
EC50 7 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.4 5.3909 4.0 23
Unchecked
CHEMBL612545
 EC50 6.32 6.24 480.0 2
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.88 5.88 1302.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.66 5.145 2194.0 2
Streptococcus
CHEMBL612313
 EC50 5.07 5.07 8575.0 1
Protein RecA
CHEMBL1741171
 EC50 4.88 4.88 13200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4.0 nM 8.4 PubChem BioAssay. SNU-C1 viability from Cell TiterGlo-IC50. (Class of assay: c... -
Unchecked IC50 = 37.2 nM 7.43 PubChem BioAssay. Colo320 viability from Cell TiterGlo-IC50. (Class of assay: ... -
Unchecked IC50 = 409.1 nM 6.39 PubChem BioAssay. HT-29 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Unchecked EC50 = 480.0 nM 6.32 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 700.0 nM 6.16 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked IC50 = 740.3 nM 6.13 PubChem BioAssay. DLD-1 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Unchecked IC50 = 930.9 nM 6.03 PubChem BioAssay. RKO viability from Cell TiterGlo-IC50. (Class of assay: conf... -
Unchecked IC50 = 1137.8 nM 5.94 PubChem BioAssay. VEGF stimulated ADSC/ECFC co-culture CD31-stained tube area de... -
Unchecked IC50 = 1238.7 nM 5.91 PubChem BioAssay. SW480 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Streptococcus sp. 'group A' EC50 = 1302.0 nM 5.88 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptokinase A EC50 = 2194.0 nM 5.66 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked IC50 = 2682.5 nM 5.57 PubChem BioAssay. GSK3B-pretreated HCT116 viability from Cell TiterGlo-IC50. (... -
Unchecked IC50 = 3159.5 nM 5.5 PubChem BioAssay. HCT116 viability from Cell TiterGlo-IC50. (Class of assay: c... -
Unchecked IC50 = 3940.0 nM 5.41 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Unchecked IC50 = 4300.0 nM 5.37 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Unchecked IC50 = 7578.62 nM 5.12 PubChem BioAssay. VEGF stimulated ADSC/ECFC co-culture nuclear area decrease (vi... -
Streptococcus EC50 = 8575.0 nM 5.07 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked IC50 = 11734.7 nM 4.93 PubChem BioAssay. GLP1 secretion from NCI-H716 cells-IC50. (Class of assay: co... -
Protein RecA EC50 = 13200.0 nM 4.88 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Unchecked IC50 = 18620.0 nM 4.73 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -

Data from ChEMBL 36 via Core Engine