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Compound Detail

CHEMBL4280410

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COc1c(Br)cccc1C(=O)Nc1ccc(Sc2nc3ccccc3s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4280410
Phase Preclinical
Structure Type MOL
InChI Key FYMBUHPEJWCUOT-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

471.4
MW (Da)
6.47
ALogP
5
HBA
1
HBD
51.2
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15BrN2O2S2
MW 471.40
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.79

Activity Summary

EC50 3 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 EC50 4.52 4.52 30000.0 1
HCT-116
CHEMBL394
 EC50 4.51 4.51 31000.0 1
DLD-1
CHEMBL614285
 EC50 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 EC50 = 30000.0 nM 4.52 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability m... 33971488
HCT-116 EC50 = 31000.0 nM 4.51 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 33971488
DLD-1 EC50 = 40000.0 nM 4.4 Cytotoxicity against human DLD-1 cells assessed as reduction in cell viability m... 33971488

Literature References

PubMed DOI Target Context # Activities
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
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
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