Compound Detail
CHEMBL4470483
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CCCCCCCC(=O)SCC/C(F)=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
Basic Information
| ChEMBL ID | CHEMBL4470483 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QWGYZMRNRKIKQJ-OXKBQDFASA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
640.9
MW (Da)
5.33
ALogP
10
HBA
2
HBD
126.8
PSA (Ų)
0.25
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.39 | 5.39 | 4110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 170.0 | nM | 6.77 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 31505452 |
| HCT-116 | IC50 | = | 170.0 | nM | 6.77 | Antiproliferative activity against human HCT116 cells assessed as reduction in c... | 31505452 |
| SK-OV-3 | IC50 | = | 260.0 | nM | 6.58 | Antiproliferative activity against human SKOV3 cells assessed as reduction in ce... | 31505452 |
| MDA-MB-231 | IC50 | = | 4110.0 | nM | 5.39 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 31505452 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31505452 | 10.1016/j.ejmech.2019.111672 | A549 | 1 |
| 31505452 | 10.1016/j.ejmech.2019.111672 | HCT-116 | 1 |
| 31505452 | 10.1016/j.ejmech.2019.111672 | MDA-MB-231 | 1 |
| 31505452 | 10.1016/j.ejmech.2019.111672 | SK-OV-3 | 1 |
| 31505452 | 10.1016/j.ejmech.2019.111672 | Histone deacetylase | 1 |
| 31505452 | 10.1016/j.ejmech.2019.111672 | Histone deacetylase 6 | 1 |
Data from ChEMBL 36 via Core Engine