Compound Detail
CHEMBL5182429
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CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)C(=O)C2=CN1Cc1ccc(C(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL5182429 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LZAPMIVGWHYALS-NSWROVNQSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
506.0
MW (Da)
6.23
ALogP
4
HBA
1
HBD
57.6
PSA (Ų)
0.37
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PANC-1 CHEMBL614139 | IC50 | 8.84 | 8.84 | 1.4 | 1 |
| Bel-7402 CHEMBL614279 | IC50 | 8.84 | 8.84 | 1.4 | 1 |
| ECa-109 cell line CHEMBL614668 | IC50 | 8.83 | 8.83 | 1.5 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.51 | 8.51 | 3.1 | 1 |
| HepG2 CHEMBL395 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| HeLa CHEMBL399 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bel-7402 | IC50 | = | 1.45 | nM | 8.84 | Cytotoxicity against human Bel-7402 cells assessed as reduction in cell viabilit... | 35152092 |
| PANC-1 | IC50 | = | 1.44 | nM | 8.84 | Cytotoxicity against human PANC-1 cells assessed as reduction in cell viability ... | 35152092 |
| ECa-109 cell line | IC50 | = | 1.48 | nM | 8.83 | Cytotoxicity against human Eca-109 cells assessed as reduction in cell viability... | 35152092 |
| Unchecked | IC50 | = | 3.1 | nM | 8.51 | Cytotoxicity against human Biu-87 cells assessed as reduction in cell viability ... | 35152092 |
| HepG2 | IC50 | = | 3.36 | nM | 8.47 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... | 35152092 |
| HeLa | IC50 | = | 2400.0 | nM | 5.62 | Cytotoxicity against human HeLa cells assessed as reduction in cell viability in... | 35152092 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35152092 | 10.1016/j.ejmech.2022.114166 | Bel-7402 | 2 |
| 35152092 | 10.1016/j.ejmech.2022.114166 | HepG2 | 1 |
| 35152092 | 10.1016/j.ejmech.2022.114166 | Unchecked | 1 |
| 35152092 | 10.1016/j.ejmech.2022.114166 | ECa-109 cell line | 1 |
| 35152092 | 10.1016/j.ejmech.2022.114166 | PANC-1 | 1 |
| 35152092 | 10.1016/j.ejmech.2022.114166 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine