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Compound Detail

CHEMBL3979736

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

Basic Information

ChEMBL ID CHEMBL3979736
Phase Preclinical
Structure Type MOL
InChI Key FKHDTZDCOPGXLO-UHFFFAOYSA-N
9
Targets
14
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

663.4
MW (Da)
6.62
ALogP
6
HBA
2
HBD
118.4
PSA (Ų)
0.20
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 C25H17Br2N3O5S2
MW 663.37
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.29

Activity Summary

IC50 8 meas. best 5.44
EC50 6 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.62 5.0267 2400.0 3
Phosphotyrosine protein phosphatase
CHEMBL4295521
 IC50 5.44 5.44 3600.0 1
Tyrosine-protein phosphatase non-receptor type 5
CHEMBL2007628
 IC50 4.96 4.96 11000.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.96 4.96 11000.0 1
HCT-116
CHEMBL394
 EC50 4.96 4.96 11000.0 1
GroEL/GroES
CHEMBL4106139
 IC50 4.8 4.6525 16000.0 4
DLD-1
CHEMBL614285
 EC50 4.8 4.8 16000.0 1
HT-29
CHEMBL384
 EC50 4.77 4.77 17000.0 1
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 2400.0 nM 5.62 Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 VSG 221 [... 27720295
Phosphotyrosine protein phosphatase IC50 = 3600.0 nM 5.44 Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichi... 31047750
HCT-116 EC50 = 11000.0 nM 4.96 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 33971488
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 11000.0 nM 4.96 Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
Tyrosine-protein phosphatase non-receptor type 5 IC50 = 11000.0 nM 4.96 Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
NON-PROTEIN TARGET EC50 = 16000.0 nM 4.8 Cytotoxicity against human THLE3 cells assessed as reduction in cell viability a... 27720295
DLD-1 EC50 = 16000.0 nM 4.8 Cytotoxicity against human DLD-1 cells assessed as reduction in cell viability m... 33971488
GroEL/GroES IC50 = 16000.0 nM 4.8 Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured mala... 33971488
HT-29 EC50 = 17000.0 nM 4.77 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability m... 33971488
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 18000.0 nM 4.75 Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
GroEL/GroES IC50 = 19000.0 nM 4.72 Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escheric... 27720295
NON-PROTEIN TARGET EC50 = 22000.0 nM 4.66 Cytotoxicity against HEK293 cells assessed as reduction in cell viability after ... 27720295
GroEL/GroES IC50 = 24000.0 nM 4.62 Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... 27720295
GroEL/GroES IC50 = 34000.0 nM 4.47 Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhod... 33971488

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
27720295 10.1016/j.bmcl.2016.09.051 GroEL/GroES 2
33971488 10.1016/j.bmc.2021.116129 GroEL/GroES 2
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
31047750 10.1016/j.bmcl.2019.04.034 Mycobacterium tuberculosis 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 Enterobacter cloacae 1
30060666 10.1021/acs.jmedchem.8b00989 Pseudomonas aeruginosa 1
30060666 10.1021/acs.jmedchem.8b00989 Acinetobacter baumannii 1

Data from ChEMBL 36 via Core Engine