Compound Detail
CHEMBL3393622
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O=C(c1ccc(C(F)(F)F)cc1O)c1[nH]c(Cl)c(Cl)c1-n1c(C(=O)c2ccc(C(F)(F)F)cc2O)cc(Cl)c1Cl
Basic Information
| ChEMBL ID | CHEMBL3393622 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTUHXUBIPJAPPC-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
646.1
MW (Da)
8.33
ALogP
5
HBA
3
HBD
95.3
PSA (Ų)
0.15
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coxsackievirus A16 CHEMBL5209663 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Enterovirus A71 CHEMBL612436 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1/Bcl-2-like protein 11 CHEMBL3430887 | IC50 | 5.09 | 5.09 | 8100.0 | 1 |
| Bcl-xL/Bcl-2-like protein 11 CHEMBL3883287 | IC50 | 5.01 | 5.01 | 9700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coxsackievirus A16 | IC50 | = | 10.0 | nM | 8.0 | Antiviral activity against CA16 infected in human RD cells incubated for 3 days ... | 35598412 |
| Enterovirus A71 | IC50 | = | 60.0 | nM | 7.22 | Antiviral activity against EV71 infected in human RD cells incubated for 3 days ... | 35598412 |
| Induced myeloid leukemia cell differentiation protein Mcl-1/Bcl-2-like protein 11 | IC50 | = | 8100.0 | nM | 5.09 | Inhibition of Mcl1/Bim (unknown origin) by ELISA | 25437618 |
| Bcl-xL/Bcl-2-like protein 11 | IC50 | = | 9700.0 | nM | 5.01 | Inhibition of Bcl-xL/Bim (unknown origin) by ELISA | 25437618 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35598412 | 10.1016/j.ejmech.2022.114436 | ADMET | 7 |
| 35598412 | 10.1016/j.ejmech.2022.114436 | Unchecked | 4 |
| 35598412 | 10.1016/j.ejmech.2022.114436 | RD | 3 |
| 25437618 | 10.1016/j.ejmech.2014.11.035 | MDA-MB-468 | 2 |
| 25437618 | 10.1016/j.ejmech.2014.11.035 | Bcl-xL/Bcl-2-like protein 11 | 1 |
| 25437618 | 10.1016/j.ejmech.2014.11.035 | Induced myeloid leukemia cell differentiation protein Mcl-1/Bcl-2-like protein 11 | 1 |
| 35598412 | 10.1016/j.ejmech.2022.114436 | Dengue virus | 1 |
| 35598412 | 10.1016/j.ejmech.2022.114436 | Zika virus | 1 |
| 35598412 | 10.1016/j.ejmech.2022.114436 | Japanese encephalitis virus | 1 |
| 35598412 | 10.1016/j.ejmech.2022.114436 | Yellow fever virus | 1 |
| 35598412 | 10.1016/j.ejmech.2022.114436 | Enterovirus A71 | 1 |
| 35598412 | 10.1016/j.ejmech.2022.114436 | Coxsackievirus | 1 |
| 35598412 | 10.1016/j.ejmech.2022.114436 | Coxsackievirus A16 | 1 |
Data from ChEMBL 36 via Core Engine