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Compound Detail

CHEMBL5288212

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Cc1[nH]c(C(=O)Nc2nc3c(N4CCOCC4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5288212
Phase Preclinical
Structure Type MOL
InChI Key XMRMYIYEEWALOZ-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
9
PK Parameters
20
Publications
0
Known Names

Molecular Properties

455.3
MW (Da)
4.03
ALogP
6
HBA
3
HBD
107.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16Cl2N4O4S
MW 455.32
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.78

Activity Summary

IC50 7 meas. best 8.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA gyrase
CHEMBL3038482
 IC50 8.91 8.91 1.2 1
Unchecked
CHEMBL612545
 IC50 8.62 7.615 2.4 4
Topoisomerase IV
CHEMBL3038508
 IC50 8.1 8.1 8.0 1
DNA topoisomerase 2-alpha
CHEMBL1806
 IC50 4.77 4.77 17000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 303.0 ng.hr.mL-1 Mus musculus
AUC 304.0 ng.hr.mL-1 Mus musculus
CL 54.8 mL.min-1.kg-1 Mus musculus
CL 90.0 mL.min-1.kg-1 Mus musculus
Fu 0.018 - Mus musculus
T1/2 2.667 hr Mus musculus
T1/2 1.45 hr Mus musculus
T1/2 1.717 hr Homo sapiens
T1/2 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA gyrase IC50 = 1.22 nM 8.91 Inhibition of Staphylococcus aureus DNA gyrase supercoiling incubated for 30 min... 36877255
Unchecked IC50 = 2.42 nM 8.62 Inhibition of Acinetobacter baumannii DNA gyrase supercoiling incubated for 30 m... 36877255
Topoisomerase IV IC50 = 8.0 nM 8.1 Inhibition of Staphylococcus aureus topoisomerase 4 decatenation incubated for 3... 36877255
Unchecked IC50 = 27.5 nM 7.56 Inhibition of Pseudomonas aeruginosa topoisomerase 4 decatenation incubated for ... 36877255
Unchecked IC50 = 44.0 nM 7.36 Inhibition of Escherichia coli DNA topoisomerase 4 relaxation 36877255
Unchecked IC50 = 119.7 nM 6.92 Inhibition of Acinetobacter baumannii topoisomerase 4 decatenation incubated for... 36877255
DNA topoisomerase 2-alpha IC50 = 17000.0 nM 4.77 Inhibition of human DNA topoisomerase 2alpha relaxation 36877255

Literature References

PubMed DOI Target Context # Activities
36877255 10.1021/acs.jmedchem.2c01905 ADMET 17
36877255 10.1021/acs.jmedchem.2c01905 Unchecked 12
36877255 10.1021/acs.jmedchem.2c01905 Staphylococcus aureus 8
36877255 10.1021/acs.jmedchem.2c01905 Acinetobacter baumannii 8
36877255 10.1021/acs.jmedchem.2c01905 No relevant target 4
36877255 10.1021/acs.jmedchem.2c01905 DNA gyrase 3
36877255 10.1021/acs.jmedchem.2c01905 Escherichia coli 3
36877255 10.1021/acs.jmedchem.2c01905 HepG2 3
36877255 10.1021/acs.jmedchem.2c01905 Enterococcus faecium 2
36877255 10.1021/acs.jmedchem.2c01905 Voltage-gated inwardly rectifying potassium channel KCNH2 2
36877255 10.1021/acs.jmedchem.2c01905 MCF7 2
36877255 10.1021/acs.jmedchem.2c01905 Pseudomonas aeruginosa 2
36877255 10.1021/acs.jmedchem.2c01905 Enterobacter cloacae 1
36877255 10.1021/acs.jmedchem.2c01905 Topoisomerase IV 1
36877255 10.1021/acs.jmedchem.2c01905 Neisseria gonorrhoeae 1
36877255 10.1021/acs.jmedchem.2c01905 Haemophilus influenzae 1
36877255 10.1021/acs.jmedchem.2c01905 Streptococcus pneumoniae 1
36877255 10.1021/acs.jmedchem.2c01905 DNA topoisomerase 2-alpha 1
36877255 10.1021/acs.jmedchem.2c01905 Klebsiella pneumoniae 1
36877255 10.1021/acs.jmedchem.2c01905 Enterococcus faecalis 1

Data from ChEMBL 36 via Core Engine