Compound Detail
CHEMBL4791226
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Cc1cccc(C(C(=O)NC2CCCCC2)N(C)CCOC(=O)/C=C/C(=O)c2ccc(F)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL4791226 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CQTVFFHTFZUWRM-FOCLMDBBSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
480.6
MW (Da)
4.54
ALogP
5
HBA
1
HBD
75.7
PSA (Ų)
0.31
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thioredoxin reductase 1, cytoplasmic CHEMBL6035 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 5.15 | 5.15 | 7020.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.11 | 5.11 | 7770.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 4.85 | 4.85 | 14060.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thioredoxin reductase 1, cytoplasmic | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of recombinant rat TrxR1 using DTNB as substrate preincubated for 15 ... | 32087464 |
| U-87 MG | IC50 | = | 7020.0 | nM | 5.15 | Cytotoxicity against human U87 cells assessed as reduction in cell viability inc... | 32087464 |
| Unchecked | IC50 | = | 7770.0 | nM | 5.11 | Cytotoxicity against human U87-TxR cells assessed as reduction in cell viability... | 32087464 |
| MRC5 | IC50 | = | 14060.0 | nM | 4.85 | Cytotoxicity against human MRC5 cells assessed as reduction in cell viability in... | 32087464 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32087464 | 10.1016/j.ejmech.2020.112119 | Unchecked | 4 |
| 32087464 | 10.1016/j.ejmech.2020.112119 | Thioredoxin reductase 1, cytoplasmic | 2 |
| 32087464 | 10.1016/j.ejmech.2020.112119 | ATP-dependent translocase ABCB1 | 2 |
| 32087464 | 10.1016/j.ejmech.2020.112119 | U-87 MG | 1 |
| 32087464 | 10.1016/j.ejmech.2020.112119 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine