Compound Detail
CHEMBL2172015
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(Nc1ccc(C2CCCCC2)cc1)c1nc(-c2ccccc2)oc1Cc1ccc(OP(=O)(O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL2172015 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MFIJMJQCUUNJCN-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
532.5
MW (Da)
6.70
ALogP
5
HBA
3
HBD
121.9
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.48
EC50 2 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Signal transducer and activator of transcription 3 CHEMBL4026 | IC50 | 4.48 | 4.48 | 33000.0 | 2 |
| Signal transducer and activator of transcription 3 CHEMBL5402 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Signal transducer and activator of transcription 3 | IC50 | = | 33000.0 | nM | 4.48 | Inhibition of STAT3 dimerization in v-Src transformed mouse NIH/3T3 cells overex... | 22650325 |
| Signal transducer and activator of transcription 3 | IC50 | = | 33000.0 | nM | 4.48 | EMSA Based Assay: A screening process evaluated in vitro disruption of STAT3(dim... | - |
| Signal transducer and activator of transcription 3 | IC50 | = | 33000.0 | nM | 4.48 | Inhibition of recombinant STAT3 (unknown origin) expressed in baculovirus in Sf9... | 31810784 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22650325 | 10.1021/jm300207s | Signal transducer and activator of transcription 3 | 1 |
| 31810784 | 10.1016/j.ejmech.2019.111922 | Signal transducer and activator of transcription 3 | 1 |
| 31810784 | 10.1016/j.ejmech.2019.111922 | MDA-MB-231 | 1 |
| 31810784 | 10.1016/j.ejmech.2019.111922 | NIH3T3 | 1 |
Data from ChEMBL 36 via Core Engine