Compound 1970
Identifiers
- Canonical SMILES:
Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
- IUPAC name:
5-chloro-2-(2,4-dichlorophenoxy)phenol
- InChi:
InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
- InChiKey:
XEFQLINVKFYRCS-UHFFFAOYSA-N
External links
 5564 |
 CHEMBL849 |
 TCL |
 DB08604 |
External search
|
|
|
|
|
|
Bibliography (1)
Pharmacological data
| Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
|---|---|---|---|
| 3 | 0 | 0 | 0 |
Targets
| PPI family | Best activity | Diseases | MMoA |
|---|---|---|---|
| TTR | 6.72 | amyloidosis (disease) | Stabilization |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 287.95 g/mol | |||
| HBA | 2 | |||
| HBD | 1 | |||
| HBA + HBD | 3 | |||
| AlogP | 4.98 | |||
| TPSA | 29.46 | |||
| RB | 2 |
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
| Bibliographic ressources | Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
|---|---|---|---|---|
| 1 | 3 | 0 | 0 | 0 |
Pharmacological data
| Bibliography | Name | Target | Competition | Assay type | Assay name | Cell line | Activity type | Activity |
|---|---|---|---|---|---|---|---|---|
| 10.1021/jm0700159 | 1 | TTHY P02766 |
|
Biochemical assay | Stagnant Acid-Mediated TTR Aggregation | pIC50 (half maximal inhibitory concentration, -log10) | 4.27 | |
| 10.1021/jm0700159 | 1 | TTHY P02766 |
|
Biochemical assay | Stagnant Acid-Mediated TTR Aggregation Kd1 | pKd (dissociation constant, -log10) | 3.84 | |
| 10.1021/jm0700159 | 1 | TTHY P02766 |
|
Biochemical assay | Stagnant Acid-Mediated TTR Aggregation Kd2 | pIC50 (half maximal inhibitory concentration, -log10) | 6.72 |
| Ta | Structure | Name | Drugbank ID |
|---|---|---|---|
| 1.0000 | Triclosan | DB08604 | |
| 0.8293 | Soneclosan | DB04393 | |
| 0.6271 | 2-[4-(2,4-Dichlorophenoxy)Phenoxy]Propanoic Acid | DB03781 | |
| 0.5873 | Diclofop-methyl | DB13918 | |
| 0.5323 | Haloprogin | DB00793 | |
| 0.5306 | Chlorophetanol | DB11368 | |
| 0.5122 | 3-Chlorophenol | DB01957 | |
| 0.4878 | 2-Chlorophenol | DB03110 | |
| 0.4878 | Parachlorophenol | DB13154 | |
| 0.4634 | Guaiacol | DB11359 | |
| 0.4561 | Chlorphenesin | DB00856 | |
| 0.4375 | KB-141 | DB03176 | |
| 0.4333 | 2-(2,4-DICHLOROPHENOXY)-5-(PYRIDIN-2-YLMETHYL)PHENOL | DB07287 | |
| 0.4308 | Clofibrate | DB00636 | |
| 0.4286 | Clorgiline | DB04017 |