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Compound Detail

CHEMBL1389174

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Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5ccc(C)cc5)ccc4o3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1389174
Phase Preclinical
Structure Type MOL
InChI Key HESGVZKIEKDRPB-UHFFFAOYSA-N
8
Targets
16
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

533.6
MW (Da)
5.71
ALogP
6
HBA
2
HBD
118.4
PSA (Ų)
0.28
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 C27H23N3O5S2
MW 533.63
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.29

Activity Summary

EC50 10 meas. best 5.23
IC50 6 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 EC50 5.23 4.9875 5900.0 4
Phosphotyrosine protein phosphatase
CHEMBL4295521
 IC50 5.16 5.16 6900.0 1
HT-29
CHEMBL384
 EC50 5.0 4.95 10000.0 3
DLD-1
CHEMBL614285
 EC50 4.92 4.87 12000.0 3
Tyrosine-protein phosphatase non-receptor type 5
CHEMBL2007628
 IC50 4.85 4.85 14000.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.85 4.85 14000.0 1
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 4.75 4.75 18000.0 1
GroEL/GroES
CHEMBL4106139
 IC50 4.57 4.545 27000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 EC50 = 5900.0 nM 5.23 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 33971488
Phosphotyrosine protein phosphatase IC50 = 6900.0 nM 5.16 Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichi... 31047750
HCT-116 EC50 = 9000.0 nM 5.05 Inhibition of cell migration in human HCT-116 cells measured at 72 hrs by scratc... 33971488
HT-29 EC50 = 10000.0 nM 5.0 Inhibition of clonogenicity in human HT-29 cells assessed as reduction in size o... 33971488
HT-29 EC50 = 11000.0 nM 4.96 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability m... 33971488
DLD-1 EC50 = 12000.0 nM 4.92 Inhibition of clonogenicity in human DLD-1 cells assessed as reduction in size o... 33971488
DLD-1 EC50 = 13000.0 nM 4.89 Cytotoxicity against human DLD-1 cells assessed as reduction in cell viability m... 33971488
HT-29 EC50 = 13000.0 nM 4.89 Inhibition of clonogenicity in human HT-29 cells assessed as reduction in number... 33971488
HCT-116 EC50 = 14000.0 nM 4.85 Inhibition of clonogenicity in human HCT-116 cells assessed as reduction in numb... 33971488
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 14000.0 nM 4.85 Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
Tyrosine-protein phosphatase non-receptor type 5 IC50 = 14000.0 nM 4.85 Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
HCT-116 EC50 = 15000.0 nM 4.82 Inhibition of clonogenicity in human HCT-116 cells assessed as reduction in size... 33971488
DLD-1 EC50 = 16000.0 nM 4.8 Inhibition of clonogenicity in human DLD-1 cells assessed as reduction in number... 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 = 27000.0 nM 4.57 Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured mala... 33971488
GroEL/GroES IC50 = 30000.0 nM 4.52 Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhod... 33971488

Literature References

PubMed DOI Target Context # Activities
33971488 10.1016/j.bmc.2021.116129 HCT-116 10
33971488 10.1016/j.bmc.2021.116129 HT-29 6
33971488 10.1016/j.bmc.2021.116129 DLD-1 6
33971488 10.1016/j.bmc.2021.116129 Unchecked 3
33971488 10.1016/j.bmc.2021.116129 GroEL/GroES 2
33971488 10.1016/j.bmc.2021.116129 Thiosulfate sulfurtransferase 1
30060666 10.1021/acs.jmedchem.8b00989 Klebsiella pneumoniae 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
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