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Compound Detail

CHEMBL4161487

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O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)s4)ccc3o2)cc1)c1ccc(Cl)c(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4161487
Phase Preclinical
Structure Type MOL
InChI Key BCFLPZAGISXMLR-UHFFFAOYSA-N
11
Targets
15
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

648.5
MW (Da)
7.48
ALogP
7
HBA
2
HBD
118.4
PSA (Ų)
0.19
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H14Cl2F3N3O5S3
MW 648.49
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -2.06

Activity Summary

IC50 10 meas. best 5.7
EC50 5 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Staphylococcus aureus
CHEMBL352
 EC50 5.7 5.7 2000.0 1
Phosphotyrosine protein phosphatase
CHEMBL4295521
 IC50 5.7 5.7 2000.0 1
GroEL/GroES
CHEMBL4106139
 IC50 5.58 5.3375 2600.0 4
HSP60/HSP10
CHEMBL4106131
 IC50 5.21 5.19 6100.0 2
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.12 5.12 7600.0 1
Tyrosine-protein phosphatase non-receptor type 5
CHEMBL2007628
 IC50 4.92 4.92 12000.0 1
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 4.89 4.89 13000.0 1
HCT-116
CHEMBL394
 EC50 4.77 4.77 17000.0 1
HT-29
CHEMBL384
 EC50 4.68 4.68 21000.0 1
DLD-1
CHEMBL614285
 EC50 4.66 4.66 22000.0 1
Acinetobacter baumannii
CHEMBL614425
 EC50 4.43 4.43 37000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Staphylococcus aureus EC50 = 2000.0 nM 5.7 Antibacterial activity against multidrug resistant Staphylococcus aureus ATCC BA... 30060666
Phosphotyrosine protein phosphatase IC50 = 2000.0 nM 5.7 Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichi... 31047750
GroEL/GroES IC50 = 2600.0 nM 5.58 Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Esche... 30060666
GroEL/GroES IC50 = 2800.0 nM 5.55 Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured mala... 33971488
HSP60/HSP10 IC50 = 6100.0 nM 5.21 Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia co... 30060666
HSP60/HSP10 IC50 = 6700.0 nM 5.17 Inhibition of human mitochondrial HSP60/10-mediated refolding of the denatured m... 33971488
GroEL/GroES IC50 = 7300.0 nM 5.14 Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Esch... 30060666
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 7600.0 nM 5.12 Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
GroEL/GroES IC50 = 8300.0 nM 5.08 Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhod... 33971488
Tyrosine-protein phosphatase non-receptor type 5 IC50 = 12000.0 nM 4.92 Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 13000.0 nM 4.89 Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
HCT-116 EC50 = 17000.0 nM 4.77 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 33971488
HT-29 EC50 = 21000.0 nM 4.68 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability m... 33971488
DLD-1 EC50 = 22000.0 nM 4.66 Cytotoxicity against human DLD-1 cells assessed as reduction in cell viability m... 33971488
Acinetobacter baumannii EC50 = 37000.0 nM 4.43 Antibacterial activity against Acinetobacter baumannii ATCC 19606 after 24 hrs 30060666

Literature References

PubMed DOI Target Context # Activities
30060666 10.1021/acs.jmedchem.8b00989 Unchecked 3
33971488 10.1016/j.bmc.2021.116129 Unchecked 3
30060666 10.1021/acs.jmedchem.8b00989 GroEL/GroES 2
33971488 10.1016/j.bmc.2021.116129 GroEL/GroES 2
31047750 10.1016/j.bmcl.2019.04.034 Mycobacterium tuberculosis 1
33971488 10.1016/j.bmc.2021.116129 Thiosulfate sulfurtransferase 1
33971488 10.1016/j.bmc.2021.116129 HSP60/HSP10 1
33971488 10.1016/j.bmc.2021.116129 HEK293 1
33971488 10.1016/j.bmc.2021.116129 FHC 1
33971488 10.1016/j.bmc.2021.116129 HT-29 1
33971488 10.1016/j.bmc.2021.116129 DLD-1 1
33971488 10.1016/j.bmc.2021.116129 HCT-116 1
30060666 10.1021/acs.jmedchem.8b00989 Acinetobacter baumannii 1
31047750 10.1016/j.bmcl.2019.04.034 Tyrosine-protein phosphatase non-receptor type 5 1
31047750 10.1016/j.bmcl.2019.04.034 Tyrosine-protein phosphatase non-receptor type 2 1
31047750 10.1016/j.bmcl.2019.04.034 Tyrosine-protein phosphatase non-receptor type 1 1
31047750 10.1016/j.bmcl.2019.04.034 Phosphotyrosine protein phosphatase 1
30060666 10.1021/acs.jmedchem.8b00989 Thiosulfate sulfurtransferase 1
30060666 10.1021/acs.jmedchem.8b00989 HSP60/HSP10 1
30060666 10.1021/acs.jmedchem.8b00989 Staphylococcus aureus 1

Data from ChEMBL 36 via Core Engine