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Compound Detail

CHEMBL4281802

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COc1c(Br)cccc1C(=O)Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4281802
Phase Preclinical
Structure Type MOL
InChI Key LYPCYXLSAGQERK-UHFFFAOYSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

505.9
MW (Da)
7.12
ALogP
5
HBA
1
HBD
51.2
PSA (Ų)
0.31
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H14BrClN2O2S2
MW 505.85
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.87

Activity Summary

EC50 10 meas. best 5.26
IC50 2 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 EC50 5.26 5.0525 5500.0 4
DLD-1
CHEMBL614285
 EC50 5.0 4.9867 10000.0 3
HT-29
CHEMBL384
 EC50 4.96 4.8067 11000.0 3
GroEL/GroES
CHEMBL4106139
 IC50 4.8 4.615 16000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 EC50 = 5500.0 nM 5.26 Inhibition of cell migration in human HCT-116 cells measured at 72 hrs by scratc... 33971488
HCT-116 EC50 = 8500.0 nM 5.07 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 33971488
DLD-1 EC50 = 10000.0 nM 5.0 Cytotoxicity against human DLD-1 cells assessed as reduction in cell viability m... 33971488
DLD-1 EC50 = 10000.0 nM 5.0 Inhibition of clonogenicity in human DLD-1 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 = 11000.0 nM 4.96 Inhibition of clonogenicity in human DLD-1 cells assessed as reduction in number... 33971488
HCT-116 EC50 = 11000.0 nM 4.96 Inhibition of clonogenicity in human HCT-116 cells assessed as reduction in numb... 33971488
HCT-116 EC50 = 12000.0 nM 4.92 Inhibition of clonogenicity in human HCT-116 cells assessed as reduction in size... 33971488
HT-29 EC50 = 13000.0 nM 4.89 Inhibition of clonogenicity in human HT-29 cells assessed as reduction in size o... 33971488
GroEL/GroES IC50 = 16000.0 nM 4.8 Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhod... 33971488
HT-29 EC50 = 27000.0 nM 4.57 Inhibition of clonogenicity in human HT-29 cells assessed as reduction in number... 33971488
GroEL/GroES IC50 = 37000.0 nM 4.43 Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured mala... 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
30392371 10.1021/acs.jmedchem.8b01293 Unchecked 2
30392371 10.1021/acs.jmedchem.8b01293 Staphylococcus aureus 2
33971488 10.1016/j.bmc.2021.116129 GroEL/GroES 2
30392371 10.1021/acs.jmedchem.8b01293 GroEL/GroES 2
30392371 10.1021/acs.jmedchem.8b01293 HEK293 1
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
30392371 10.1021/acs.jmedchem.8b01293 HSP60/HSP10 1
30392371 10.1021/acs.jmedchem.8b01293 Enterobacter cloacae 1
30392371 10.1021/acs.jmedchem.8b01293 Pseudomonas aeruginosa 1
30392371 10.1021/acs.jmedchem.8b01293 Acinetobacter baumannii 1
30392371 10.1021/acs.jmedchem.8b01293 Klebsiella pneumoniae 1
30392371 10.1021/acs.jmedchem.8b01293 Enterococcus faecium 1
30392371 10.1021/acs.jmedchem.8b01293 Thiosulfate sulfurtransferase 1

Data from ChEMBL 36 via Core Engine