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Compound Detail

CHEMBL3943318

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Nc1ccc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5ccc(N)cc5)ccc4o3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3943318
Phase Preclinical
Structure Type MOL
InChI Key LCYYWRRGEZMPJO-UHFFFAOYSA-N
10
Targets
17
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

535.6
MW (Da)
4.26
ALogP
8
HBA
4
HBD
170.4
PSA (Ų)
0.22
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21N5O5S2
MW 535.61
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.19

Activity Summary

IC50 11 meas. best 5.85
EC50 6 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GroEL/GroES
CHEMBL4106139
 IC50 5.85 5.745 1400.0 4
Phosphotyrosine protein phosphatase
CHEMBL4295521
 IC50 4.8 4.8 16000.0 1
HCT-116
CHEMBL394
 EC50 4.77 4.77 17000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.66 4.4367 22000.0 3
HT-29
CHEMBL384
 EC50 4.62 4.62 24000.0 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 4.5 4.5 32000.0 1
Tyrosine-protein phosphatase non-receptor type 5
CHEMBL2007628
 IC50 4.39 4.39 41000.0 1
HSP60/HSP10
CHEMBL4106131
 IC50 4.36 4.265 44000.0 2
DLD-1
CHEMBL614285
 EC50 4.33 4.33 47000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GroEL/GroES IC50 = 1400.0 nM 5.85 Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... 27720295
GroEL/GroES IC50 = 1400.0 nM 5.85 Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured mala... 33971488
GroEL/GroES IC50 = 1700.0 nM 5.77 Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escheric... 27720295
GroEL/GroES IC50 = 3100.0 nM 5.51 Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhod... 33971488
Phosphotyrosine protein phosphatase IC50 = 16000.0 nM 4.8 Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichi... 31047750
HCT-116 EC50 = 17000.0 nM 4.77 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 33971488
NON-PROTEIN TARGET EC50 = 22000.0 nM 4.66 Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 VSG 221 [... 27720295
HT-29 EC50 = 24000.0 nM 4.62 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability m... 33971488
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 = 32000.0 nM 4.5 Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
NON-PROTEIN TARGET EC50 = 38000.0 nM 4.42 Cytotoxicity against human THLE3 cells assessed as reduction in cell viability a... 27720295
Tyrosine-protein phosphatase non-receptor type 5 IC50 = 41000.0 nM 4.39 Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
HSP60/HSP10 IC50 = 44000.0 nM 4.36 Inhibition of human mitochondrial HSP60/10-mediated refolding of the denatured m... 33971488
DLD-1 EC50 = 47000.0 nM 4.33 Cytotoxicity against human DLD-1 cells assessed as reduction in cell viability m... 33971488
NON-PROTEIN TARGET EC50 = 59000.0 nM 4.23 Cytotoxicity against HEK293 cells assessed as reduction in cell viability after ... 27720295
HSP60/HSP10 IC50 = 68000.0 nM 4.17 Inhibition of human mitochondrial HSP60/HSP10 expressed in Escherichia coli DH5a... 27720295

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
31047750 10.1016/j.bmcl.2019.04.034 Mycobacterium tuberculosis 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 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