Compound Detail
CHEMBL4744538
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O=C([C@H]1CCN1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)N(Cc1cnc(C2CCCCC2)cn1)c1ccc2c(=O)[nH]ncc2c1
Basic Information
| ChEMBL ID | CHEMBL4744538 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBZJLRCBPQDDJF-OAQYLSRUSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
648.6
MW (Da)
4.45
ALogP
7
HBA
1
HBD
129.2
PSA (Ų)
0.18
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.61
EC50 1 meas. best 5.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Signal transducer and activator of transcription 3 CHEMBL4026 | IC50 | 5.61 | 5.61 | 2450.0 | 2 |
| MDA-MB-231 CHEMBL400 | EC50 | 5.32 | 5.32 | 4800.0 | 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 | = | 2450.0 | nM | 5.61 | Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe b... | 33352047 |
| Signal transducer and activator of transcription 3 | IC50 | = | 2452.0 | nM | 5.61 | In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electropho... | - |
| MDA-MB-231 | EC50 | = | 4800.0 | nM | 5.32 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 33352047 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33352047 | 10.1021/acs.jmedchem.0c01705 | MDA-MB-231 | 1 |
| 33352047 | 10.1021/acs.jmedchem.0c01705 | MDA-MB-468 | 1 |
| 33352047 | 10.1021/acs.jmedchem.0c01705 | MCF7 | 1 |
| 33352047 | 10.1021/acs.jmedchem.0c01705 | MCF-10A | 1 |
| 33352047 | 10.1021/acs.jmedchem.0c01705 | Signal transducer and activator of transcription 3 | 1 |
Data from ChEMBL 36 via Core Engine