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Compound Detail

CHEMBL5174791

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CC1CCN(c2cc(/C=C/c3ccc(N(C)C)cc3)[n+](C)c3ccccc23)CC1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5174791
Phase Preclinical
Structure Type MOL
InChI Key QNSNMYHREQPTRX-UHFFFAOYSA-M
Parent Compound CHEMBL5221739
Active Moiety CHEMBL5221739
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

386.6
MW (Da)
5.14
ALogP
2
HBA
0
HBD
10.4
PSA (Ų)
0.58
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32IN3
MW 513.47
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.50

Activity Summary

Kd 1 meas. best 5.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cell division protein FtsZ
CHEMBL5096
 Kd 5.42 5.42 3840.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cell division protein FtsZ Kd = 3840.0 nM 5.42 Binding affinity to Staphylococcus aureus FtsZ assessed as dissociation constant... 35421657

Literature References

PubMed DOI Target Context # Activities
35421657 10.1016/j.ejmech.2022.114360 Staphylococcus aureus 15
35421657 10.1016/j.ejmech.2022.114360 Cell division protein FtsZ 9
35421657 10.1016/j.ejmech.2022.114360 Unchecked 6
35421657 10.1016/j.ejmech.2022.114360 Enterococcus faecium 4
35421657 10.1016/j.ejmech.2022.114360 Bacillus subtilis 3
35421657 10.1016/j.ejmech.2022.114360 Escherichia coli 3
35421657 10.1016/j.ejmech.2022.114360 Staphylococcus epidermidis 1
35421657 10.1016/j.ejmech.2022.114360 Enterococcus faecalis 1
35421657 10.1016/j.ejmech.2022.114360 Acinetobacter baumannii 1
35421657 10.1016/j.ejmech.2022.114360 Pseudomonas aeruginosa 1
35421657 10.1016/j.ejmech.2022.114360 Klebsiella pneumoniae 1
35421657 10.1016/j.ejmech.2022.114360 Erythrocyte 1
35421657 10.1016/j.ejmech.2022.114360 L929 1
35421657 10.1016/j.ejmech.2022.114360 HK-2 1

Data from ChEMBL 36 via Core Engine