Compound Detail
CHEMBL5171708
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O=C(c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)cn1)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL5171708 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DKCIPVXNTJWZJG-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
591.5
MW (Da)
5.72
ALogP
7
HBA
0
HBD
84.6
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MGC-803 CHEMBL3706566 | IC50 | 7.82 | 7.82 | 15.3 | 1 |
| AGS CHEMBL613860 | IC50 | 7.64 | 7.64 | 22.8 | 1 |
| MKN-45 CHEMBL614354 | IC50 | 7.61 | 7.61 | 24.6 | 1 |
| Signal transducer and activator of transcription 3 CHEMBL4026 | IC50 | 7.12 | 7.12 | 75.9 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.01 | 7.01 | 97.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MGC-803 | IC50 | = | 15.3 | nM | 7.82 | Antiproliferative activity against human MGC-803 cells assessed as reduction in ... | 36103247 |
| AGS | IC50 | = | 22.8 | nM | 7.64 | Antiproliferative activity against human AGS cells assessed as reduction in cell... | 36103247 |
| MKN-45 | IC50 | = | 24.6 | nM | 7.61 | Antiproliferative activity against human MKN-45 cells assessed as reduction in c... | 36103247 |
| Signal transducer and activator of transcription 3 | IC50 | = | 75.9 | nM | 7.12 | Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional acti... | 36103247 |
| Unchecked | IC50 | = | 97.8 | nM | 7.01 | Inhibition of ATP production in human MKN-45 cells incubated for 20 to 24 hrs by... | 36103247 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36103247 | 10.1021/acs.jmedchem.2c00413 | Signal transducer and activator of transcription 3 | 1 |
| 36103247 | 10.1021/acs.jmedchem.2c00413 | Unchecked | 1 |
| 36103247 | 10.1021/acs.jmedchem.2c00413 | MKN-45 | 1 |
| 36103247 | 10.1021/acs.jmedchem.2c00413 | AGS | 1 |
| 36103247 | 10.1021/acs.jmedchem.2c00413 | MGC-803 | 1 |
Data from ChEMBL 36 via Core Engine