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Compound Detail

CHEMBL3970551

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O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)ccc3o2)cc1)c1cccc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3970551
Phase Preclinical
Structure Type MOL
InChI Key CDXUMYOZNLBXMO-UHFFFAOYSA-N
11
Targets
19
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

641.6
MW (Da)
7.13
ALogP
6
HBA
2
HBD
118.4
PSA (Ų)
0.18
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 C27H17F6N3O5S2
MW 641.57
Aromatic Rings 5
Heavy Atoms 43
NP-Likeness -1.38

Activity Summary

IC50 12 meas. best 5.54
EC50 7 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 5.54 5.54 2900.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.32 4.9533 4800.0 3
GroEL/GroES
CHEMBL4106139
 IC50 4.96 4.718 11000.0 5
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.92 4.92 12000.0 1
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 4.92 4.92 12000.0 1
HCT-116
CHEMBL394
 EC50 4.85 4.85 14000.0 1
DLD-1
CHEMBL614285
 EC50 4.82 4.82 15000.0 1
Tyrosine-protein phosphatase non-receptor type 5
CHEMBL2007628
 IC50 4.8 4.8 16000.0 1
HT-29
CHEMBL384
 EC50 4.72 4.72 19000.0 1
HSP60/HSP10
CHEMBL4106131
 IC50 4.27 4.255 54000.0 2

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 = 2900.0 nM 5.54 Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichi... 31047750
NON-PROTEIN TARGET EC50 = 4800.0 nM 5.32 Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 VSG 221 [... 27720295
GroEL/GroES IC50 = 11000.0 nM 4.96 Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Esche... 30060666
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 12000.0 nM 4.92 Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 12000.0 nM 4.92 Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
HCT-116 EC50 = 14000.0 nM 4.85 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 33971488
GroEL/GroES IC50 = 14000.0 nM 4.85 Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured mala... 33971488
DLD-1 EC50 = 15000.0 nM 4.82 Cytotoxicity against human DLD-1 cells assessed as reduction in cell viability m... 33971488
NON-PROTEIN TARGET EC50 = 15000.0 nM 4.82 Cytotoxicity against HEK293 cells assessed as reduction in cell viability after ... 27720295
GroEL/GroES IC50 = 15000.0 nM 4.82 Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... 27720295
Tyrosine-protein phosphatase non-receptor type 5 IC50 = 16000.0 nM 4.8 Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
HT-29 EC50 = 19000.0 nM 4.72 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability m... 33971488
NON-PROTEIN TARGET EC50 = 19000.0 nM 4.72 Cytotoxicity against human THLE3 cells assessed as reduction in cell viability a... 27720295
GroEL/GroES IC50 = 33000.0 nM 4.48 Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Esch... 30060666
GroEL/GroES IC50 = 33000.0 nM 4.48 Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhod... 33971488
HSP60/HSP10 IC50 = 54000.0 nM 4.27 Inhibition of human mitochondrial HSP60/10-mediated refolding of the denatured m... 33971488
HSP60/HSP10 IC50 = 58000.0 nM 4.24 Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia co... 30060666

Literature References

PubMed DOI Target Context # Activities
27720295 10.1016/j.bmcl.2016.09.051 NON-PROTEIN TARGET 4
33971488 10.1016/j.bmc.2021.116129 Unchecked 3
30060666 10.1021/acs.jmedchem.8b00989 Unchecked 3
27720295 10.1016/j.bmcl.2016.09.051 HSP60/HSP10 2
33971488 10.1016/j.bmc.2021.116129 GroEL/GroES 2
30060666 10.1021/acs.jmedchem.8b00989 GroEL/GroES 2
27720295 10.1016/j.bmcl.2016.09.051 GroEL/GroES 2
30060666 10.1021/acs.jmedchem.8b00989 Enterobacter cloacae 1
30060666 10.1021/acs.jmedchem.8b00989 Staphylococcus aureus 1
30060666 10.1021/acs.jmedchem.8b00989 Pseudomonas aeruginosa 1
30060666 10.1021/acs.jmedchem.8b00989 Acinetobacter baumannii 1
30060666 10.1021/acs.jmedchem.8b00989 HSP60/HSP10 1
30060666 10.1021/acs.jmedchem.8b00989 Thiosulfate sulfurtransferase 1
31047750 10.1016/j.bmcl.2019.04.034 Phosphotyrosine protein phosphatase 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 Tyrosine-protein phosphatase non-receptor type 2 1
31047750 10.1016/j.bmcl.2019.04.034 Tyrosine-protein phosphatase non-receptor type 5 1
33971488 10.1016/j.bmc.2021.116129 Thiosulfate sulfurtransferase 1
33971488 10.1016/j.bmc.2021.116129 HCT-116 1
33971488 10.1016/j.bmc.2021.116129 DLD-1 1

Data from ChEMBL 36 via Core Engine