Compound Detail
CHEMBL1328462
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COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc3cccc(O)c3)n2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL1328462 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FECLPXHPCIECQQ-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
525.5
MW (Da)
4.08
ALogP
8
HBA
2
HBD
127.7
PSA (Ų)
0.40
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.14
IC50 2 meas. best 4.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock factor protein 1 CHEMBL5313 | EC50 | 5.14 | 5.14 | 7173.0 | 1 |
| Protein RecA CHEMBL1741171 | EC50 | 4.95 | 4.95 | 11300.0 | 1 |
| Signal transducer and activator of transcription 3 CHEMBL4026 | IC50 | 4.51 | 4.51 | 30990.0 | 1 |
| Signal transducer and activator of transcription 1-alpha/beta CHEMBL6101 | IC50 | 4.51 | 4.51 | 31010.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock factor protein 1 | EC50 | = | 7173.0 | nM | 5.14 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators o... | - |
| Protein RecA | EC50 | = | 11300.0 | nM | 4.95 | PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... | - |
| Signal transducer and activator of transcription 1-alpha/beta | IC50 | = | 31010.0 | nM | 4.51 | PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 inhibition. (C... | - |
| Signal transducer and activator of transcription 3 | IC50 | = | 30990.0 | nM | 4.51 | PUBCHEM_BIOASSAY: Dose response counterscreen for STAT1 inhibitors: cell-based h... | - |
Data from ChEMBL 36 via Core Engine