Compound Detail
CHEMBL5220221
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CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(B(O)O)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
Basic Information
| ChEMBL ID | CHEMBL5220221 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CEZFPVMURCGETD-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
6
PK Parameters
7
Publications
0
Known Names
Molecular Properties
610.4
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.81
Kd 1 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| AGS CHEMBL613860 | IC50 | 5.81 | 5.81 | 1540.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 5.33 | 5.33 | 4730.0 | 1 |
| Signal transducer and activator of transcription 3 CHEMBL4026 | Kd | 5.3 | 5.3 | 5020.0 | 1 |
| H9c2 CHEMBL614576 | IC50 | 5.04 | 5.04 | 9050.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 485.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 490.0 | ng.hr.mL-1 | Mus musculus |
| CL | 10580.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 2462.28 | nM | Mus musculus |
| Ka | 1.25 | 10^3/M/s | Homo sapiens |
| T1/2 | 1.25 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| AGS | IC50 | = | 1540.0 | nM | 5.81 | Antiproliferative activity against human AGS cells assessed as reduction in cell... | 36170649 |
| MGC-803 | IC50 | = | 4730.0 | nM | 5.33 | Antiproliferative activity against human MGC-803 cells assessed as reduction in ... | 36170649 |
| Signal transducer and activator of transcription 3 | Kd | = | 5020.0 | nM | 5.3 | Binding affinity to full length wild type STAT3-SH2 domain (unknown origin) asse... | 36170649 |
| H9c2 | IC50 | = | 9050.0 | nM | 5.04 | Antiproliferative activity against human H9c2 cells assessed as reduction in cel... | 36170649 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36170649 | 10.1021/acs.jmedchem.2c00940 | MGC-803 | 22 |
| 36170649 | 10.1021/acs.jmedchem.2c00940 | ADMET | 13 |
| 36170649 | 10.1021/acs.jmedchem.2c00940 | Signal transducer and activator of transcription 3 | 13 |
| 36170649 | 10.1021/acs.jmedchem.2c00940 | AGS | 7 |
| 36170649 | 10.1021/acs.jmedchem.2c00940 | Signal transducer and activator of transcription 5A | 3 |
| 36170649 | 10.1021/acs.jmedchem.2c00940 | Signal transducer and activator of transcription 1-alpha/beta | 2 |
| 36170649 | 10.1021/acs.jmedchem.2c00940 | H9c2 | 1 |
Data from ChEMBL 36 via Core Engine