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Compound Detail

CHEMBL5421348

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COc1ccc2nccc(OC[C@@H]3CC[C@@H](NC(=O)c4ccc(I)c(F)c4)CO3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5421348
Phase Preclinical
Structure Type MOL
InChI Key QUDWUIDMIRCCRB-CABCVRRESA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

537.3
MW (Da)
3.74
ALogP
6
HBA
1
HBD
82.6
PSA (Ų)
0.48
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21FIN3O4
MW 537.33
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.07

Activity Summary

IC50 5 meas. best 7.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.04 7.04 92.0 1
DNA gyrase
CHEMBL3038482
 IC50 6.57 6.57 271.0 1
DNA gyrase
CHEMBL2094139
 IC50 6.45 6.45 358.0 1
Topoisomerase IV
CHEMBL3038508
 IC50 6.11 6.11 783.0 1
HepG2
CHEMBL395
 IC50 4.95 4.95 11240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 92.0 nM 7.04 Inhibition of Escherichia coli DNA topoisomerase 4 relaxation activity measured ... 36753879
DNA gyrase IC50 = 271.0 nM 6.57 Inhibition of Staphylococcus aureus DNA gyrase supercoiling incubated for 30 min... 36753879
DNA gyrase IC50 = 358.0 nM 6.45 Inhibition of Escherichia coli DNA gyrase supercoiling incubated for 30 mins in ... 36753879
Topoisomerase IV IC50 = 783.0 nM 6.11 Inhibition of Staphylococcus aureus DNA topoisomerase 4 relaxation activity meas... 36753879
HepG2 IC50 = 11240.0 nM 4.95 Cytotoxicity against human HepG2 cells assessed as inhibition of cell growth inc... 36753879

Literature References

PubMed DOI Target Context # Activities
36753879 10.1016/j.ejmech.2023.115160 Unchecked 4
36753879 10.1016/j.ejmech.2023.115160 Escherichia coli 4
36753879 10.1016/j.ejmech.2023.115160 Staphylococcus aureus 4
36753879 10.1016/j.ejmech.2023.115160 DNA gyrase 2
36753879 10.1016/j.ejmech.2023.115160 Topoisomerase IV 1
36753879 10.1016/j.ejmech.2023.115160 DNA topoisomerase 2-alpha 1
36753879 10.1016/j.ejmech.2023.115160 Voltage-gated inwardly rectifying potassium channel KCNH2 1
36753879 10.1016/j.ejmech.2023.115160 HepG2 1
36753879 10.1016/j.ejmech.2023.115160 Klebsiella pneumoniae 1
36753879 10.1016/j.ejmech.2023.115160 Pseudomonas aeruginosa 1
36753879 10.1016/j.ejmech.2023.115160 Enterococcus faecalis 1
36753879 10.1016/j.ejmech.2023.115160 Acinetobacter baumannii 1

Data from ChEMBL 36 via Core Engine