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Compound Detail

CHEMBL3913878

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O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3o2)cc1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3913878
Phase Preclinical
Structure Type MOL
InChI Key LRFLFBGHSCCUCH-UHFFFAOYSA-N
11
Targets
18
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

541.6
MW (Da)
5.37
ALogP
6
HBA
2
HBD
118.4
PSA (Ų)
0.29
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 C25H17F2N3O5S2
MW 541.56
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.43

Activity Summary

IC50 11 meas. best 5.48
EC50 7 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GroEL/GroES
CHEMBL4106139
 IC50 5.48 5.294 3300.0 5
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.37 4.9233 4300.0 3
HCT-116
CHEMBL394
 EC50 4.92 4.92 12000.0 1
HT-29
CHEMBL384
 EC50 4.77 4.77 17000.0 1
Phosphotyrosine protein phosphatase
CHEMBL4295521
 IC50 4.75 4.75 18000.0 1
DLD-1
CHEMBL614285
 EC50 4.75 4.75 18000.0 1
Tyrosine-protein phosphatase non-receptor type 5
CHEMBL2007628
 IC50 4.64 4.64 23000.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.57 4.57 27000.0 1
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 4.55 4.55 28000.0 1
HSP60/HSP10
CHEMBL4106131
 IC50 4.2 4.185 63000.0 2
Mycobacterium tuberculosis
CHEMBL360
 EC50 4.18 4.18 66000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GroEL/GroES IC50 = 3300.0 nM 5.48 Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured mala... 33971488
GroEL/GroES IC50 = 3300.0 nM 5.48 Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Esche... 31047750
GroEL/GroES IC50 = 3800.0 nM 5.42 Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... 27720295
NON-PROTEIN TARGET EC50 = 4300.0 nM 5.37 Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 VSG 221 [... 27720295
GroEL/GroES IC50 = 4300.0 nM 5.37 Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escheric... 27720295
HCT-116 EC50 = 12000.0 nM 4.92 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 33971488
HT-29 EC50 = 17000.0 nM 4.77 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability m... 33971488
DLD-1 EC50 = 18000.0 nM 4.75 Cytotoxicity against human DLD-1 cells assessed as reduction in cell viability m... 33971488
Phosphotyrosine protein phosphatase IC50 = 18000.0 nM 4.75 Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichi... 31047750
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 = 19000.0 nM 4.72 Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhod... 33971488
NON-PROTEIN TARGET EC50 = 21000.0 nM 4.68 Cytotoxicity against HEK293 cells assessed as reduction in cell viability after ... 27720295
Tyrosine-protein phosphatase non-receptor type 5 IC50 = 23000.0 nM 4.64 Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 27000.0 nM 4.57 Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 28000.0 nM 4.55 Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
HSP60/HSP10 IC50 = 63000.0 nM 4.2 Inhibition of human mitochondrial HSP60/10-mediated refolding of the denatured m... 33971488
Mycobacterium tuberculosis EC50 = 66000.0 nM 4.18 Antitubercular activity against Mycobacterium tuberculosis H37Rv after 5 days 31047750
HSP60/HSP10 IC50 = 67000.0 nM 4.17 Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP... 31047750

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
27720295 10.1016/j.bmcl.2016.09.051 HSP60/HSP10 2
33971488 10.1016/j.bmc.2021.116129 GroEL/GroES 2
31047750 10.1016/j.bmcl.2019.04.034 Unchecked 2
31047750 10.1016/j.bmcl.2019.04.034 Mycobacterium tuberculosis 2
27720295 10.1016/j.bmcl.2016.09.051 GroEL/GroES 2
30060666 10.1021/acs.jmedchem.8b00989 Enterobacter cloacae 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
30060666 10.1021/acs.jmedchem.8b00989 Pseudomonas aeruginosa 1
31047750 10.1016/j.bmcl.2019.04.034 GroEL/GroES 1
31047750 10.1016/j.bmcl.2019.04.034 HSP60/HSP10 1
30060666 10.1021/acs.jmedchem.8b00989 Acinetobacter baumannii 1
33971488 10.1016/j.bmc.2021.116129 HCT-116 1
33971488 10.1016/j.bmc.2021.116129 DLD-1 1
33971488 10.1016/j.bmc.2021.116129 HT-29 1
33971488 10.1016/j.bmc.2021.116129 Thiosulfate sulfurtransferase 1

Data from ChEMBL 36 via Core Engine