Compound Detail
CHEMBL4874757
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COc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NS(=O)(=O)c5cc(Br)ccc5OC)cc4)nc3c2)cc1
Basic Information
| ChEMBL ID | CHEMBL4874757 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOLHDGIAXOGBCY-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
644.5
MW (Da)
5.88
ALogP
8
HBA
2
HBD
136.8
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 4.92
IC50 3 meas. best 4.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | EC50 | 4.92 | 4.92 | 12000.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 4.85 | 4.85 | 14000.0 | 1 |
| DLD-1 CHEMBL614285 | EC50 | 4.82 | 4.82 | 15000.0 | 1 |
| GroEL/GroES CHEMBL4106139 | IC50 | 4.66 | 4.615 | 22000.0 | 2 |
| HSP60/HSP10 CHEMBL4106131 | IC50 | 4.17 | 4.17 | 67000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | EC50 | = | 12000.0 | nM | 4.92 | Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... | 33971488 |
| HT-29 | EC50 | = | 14000.0 | nM | 4.85 | Cytotoxicity against human HT-29 cells assessed as reduction in cell viability m... | 33971488 |
| DLD-1 | EC50 | = | 15000.0 | nM | 4.82 | Cytotoxicity against human DLD-1 cells assessed as reduction in cell viability m... | 33971488 |
| GroEL/GroES | IC50 | = | 22000.0 | nM | 4.66 | Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhod... | 33971488 |
| GroEL/GroES | IC50 | = | 27000.0 | nM | 4.57 | Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured mala... | 33971488 |
| HSP60/HSP10 | IC50 | = | 67000.0 | nM | 4.17 | Inhibition of human mitochondrial HSP60/10-mediated refolding of the denatured m... | 33971488 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | HCT-116 | 1 |
| 33971488 | 10.1016/j.bmc.2021.116129 | DLD-1 | 1 |
| 33971488 | 10.1016/j.bmc.2021.116129 | HT-29 | 1 |
| 33971488 | 10.1016/j.bmc.2021.116129 | FHC | 1 |
| 33971488 | 10.1016/j.bmc.2021.116129 | HEK293 | 1 |
| 33971488 | 10.1016/j.bmc.2021.116129 | HSP60/HSP10 | 1 |
| 33971488 | 10.1016/j.bmc.2021.116129 | Thiosulfate sulfurtransferase | 1 |
Data from ChEMBL 36 via Core Engine