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Compound Detail

CHEMBL511201

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NC(=O)c1c(F)ccc(OCc2nc3cc(Cl)cnc3s2)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL511201
Phase Preclinical
Structure Type MOL
InChI Key INYJNSBDHOVLAH-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

355.8
MW (Da)
3.30
ALogP
5
HBA
1
HBD
78.1
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H8ClF2N3O2S
MW 355.75
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -2.02

Activity Summary

EC50 1 meas. best 5.4
IC50 1 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cell division protein FtsZ
CHEMBL5096
 IC50 6.82 6.82 150.0 1
Cell division protein FtsZ
CHEMBL5096
 EC50 5.4 5.4 4000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 55.11 mL.min-1.kg-1 Mus musculus
T1/2 0.56 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cell division protein FtsZ IC50 = 150.0 nM 6.82 Inhibition of Staphylococcus aureus FTsZ GTPase activity 37030567
Cell division protein FtsZ EC50 = 4000.0 nM 5.4 Activation of Staphylococcus aureus FtsZ GTPase activity 25815151

Literature References

PubMed DOI Target Context # Activities
18801997 10.1126/science.1159961 Staphylococcus aureus 20
35224498 10.1039/d1md00249j Staphylococcus aureus 14
31200986 10.1016/j.bmc.2019.06.010 Staphylococcus aureus 11
18801997 10.1126/science.1159961 Bacillus subtilis 6
35224498 10.1039/d1md00249j Cell division protein FtsZ 5
30503946 10.1016/j.ejmech.2018.11.052 Staphylococcus aureus 5
37950964 10.1016/j.ejmech.2023.115930 Staphylococcus aureus 4
23539337 10.1039/c2md20127e Bacillus subtilis 4
33065440 10.1016/j.bmc.2020.115729 Staphylococcus aureus 4
30268826 10.1016/j.ejmech.2018.09.053 Staphylococcus aureus 4
30503946 10.1016/j.ejmech.2018.11.052 Cell division protein FtsZ 4
35224498 10.1039/d1md00249j Bacillus subtilis 3
33908781 10.1021/acs.jmedchem.0c02207 Staphylococcus aureus 3
29433923 10.1016/j.bmcl.2018.02.001 Staphylococcus aureus 3
18801997 10.1126/science.1159961 Cell division protein FtsZ 3
33908781 10.1021/acs.jmedchem.0c02207 Cell division protein FtsZ 2
33908781 10.1021/acs.jmedchem.0c02207 Bacillus subtilis 2
35224498 10.1039/d1md00249j Escherichia coli 2
24287381 10.1016/j.bmcl.2013.11.002 Staphylococcus aureus 2
28285910 10.1016/j.bmcl.2017.02.032 Unchecked 2

Data from ChEMBL 36 via Core Engine