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Compound Detail

CHEMBL1200883

THONZONIUM BROMIDE
💊 Approved Drug
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💊 Approved Drug
CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1200883
Name THONZONIUM BROMIDE
Phase Approved
Structure Type MOL
InChI Key WBWDWFZTSDZAIG-UHFFFAOYSA-M
Parent Compound CHEMBL1201322
Active Moiety CHEMBL1201322

Known Names

Bromure de tonzonium Bromuro de tonzonio NC 1264 NC-1264 NSC-5648 Thonzide Thonzonium bromide Thonzonium bromide component of coly-mycin s Tonzonium bromide
8
Targets
25
Activities
2
Assay Types
0
PK Parameters
7
Publications
9
Known Names

Molecular Properties

511.8
MW (Da)
8.05
ALogP
4
HBA
0
HBD
38.2
PSA (Ų)
0.12
QED
2
Ro5 Violations
22
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1982
Availability Prescription
Chirality Achiral

Routes of Administration

Topical

Flags

Natural Product
USAN Stem -ium; -onium
USAN Year 1963

Extended Properties

Molecular Formula C32H55BrN4O
MW 591.72
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -0.30

Activity Summary

IC50 20 meas. best 6.46
EC50 5 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.46 4.9214 348.8 14
Unchecked
CHEMBL612545
 EC50 6.44 6.365 360.0 2
Ubiquitin-conjugating enzyme E2 N
CHEMBL6089
 IC50 5.54 5.535 2863.0 2
HEK293
CHEMBL614818
 IC50 5.28 5.28 5210.0 1
Bcl-2-related protein A1
CHEMBL1293239
 IC50 5.19 5.19 6440.0 1
Apoptotic protease-activating factor 1
CHEMBL1795093
 IC50 5.08 5.08 8370.0 1
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 4.95 4.95 11200.0 2
Candida albicans
CHEMBL366
 IC50 4.89 4.89 13000.0 1
Insulin-degrading enzyme
CHEMBL1293287
 EC50 4.27 4.27 53305.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 348.79 nM 6.46 PubChem BioAssay. Decreased HeLa cell count-IC50. (Class of assay: confirmator... -
Unchecked EC50 = 360.0 nM 6.44 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 510.0 nM 6.29 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked IC50 = 1640.0 nM 5.79 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Ubiquitin-conjugating enzyme E2 N IC50 = 2863.0 nM 5.54 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U... -
Ubiquitin-conjugating enzyme E2 N IC50 = 2987.0 nM 5.53 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U... -
Unchecked IC50 = 3074.1 nM 5.51 PubChem BioAssay. VEGF stimulated ADSC/ECFC co-culture CD31-stained tube area de... -
HEK293 IC50 = 5210.0 nM 5.28 PUBCHEM_BIOASSAY: Counterscreen for activators of insulin-degrading enzyme (IDE)... -
Unchecked IC50 = 6090.0 nM 5.21 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Bcl-2-related protein A1 IC50 = 6440.0 nM 5.19 PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors u... -
Apoptotic protease-activating factor 1 IC50 = 8370.0 nM 5.08 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -
Nuclear receptor subfamily 1 group I member 2 EC50 = 11200.0 nM 4.95 Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay 20966043
Nuclear receptor subfamily 1 group I member 2 EC50 = 11200.0 nM 4.95 Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induc... 20966043
Unchecked IC50 = 12800.0 nM 4.89 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Candida albicans IC50 = 13000.0 nM 4.89 Antibiofilm activity against Candida albicans SC5314 clinical isolates after 24 ... 28051303
Unchecked IC50 = 17784.38 nM 4.75 PubChem BioAssay. GLP1 secretion from NCI-H716 cells-IC50. (Class of assay: co... -
Unchecked IC50 = 19100.0 nM 4.72 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 19300.0 nM 4.71 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 20210.0 nM 4.69 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked IC50 = 24190.0 nM 4.62 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -

Literature References

PubMed DOI Target Context # Activities
20966043 10.1124/dmd.110.035105 Nuclear receptor subfamily 1 group I member 2 6
30852084 10.1016/j.bmcl.2019.02.028 GroEL/GroES 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
28051303 10.1021/acs.jmedchem.6b01203 Candida albicans 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
35933838 10.1016/j.bmc.2022.116938 Mycobacterium tuberculosis 1

Data from ChEMBL 36 via Core Engine