Compound Detail
CHEMBL5078626
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C[C@@H](O[C@H]1OC[C@H](O)[C@H](O)[C@H]1OCc1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL5078626 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZTUNFLBIIFQDKG-YDMVOOKBSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
498.4
MW (Da)
4.60
ALogP
5
HBA
2
HBD
68.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 6.08 | 6.08 | 833.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
| SH-SY5Y CHEMBL614910 | IC50 | 4.51 | 4.51 | 31100.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.5 | 4.5 | 31300.0 | 2 |
| MRC5 CHEMBL614181 | IC50 | 4.25 | 4.25 | 56200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 833.0 | nM | 6.08 | Antagonist activity at NK1R (unknown origin) in presence of endogenous SP ligand... | 34236855 |
| Unchecked | IC50 | = | 27000.0 | nM | 4.57 | Cytotoxicity against human Kelly cells assessed as inhibition of cell viability ... | 38086194 |
| SH-SY5Y | IC50 | = | 31100.0 | nM | 4.51 | Cytotoxicity against human SH-SY5Y cells assessed as inhibition of cell viabilit... | 38086194 |
| A549 | IC50 | = | 31300.0 | nM | 4.5 | Anti-cancer activity against human A549 cells assessed as reduction in cell viab... | 34236855 |
| A549 | IC50 | = | 31300.0 | nM | 4.5 | Anti-cancer activity against human A549 cells incubated for 96 hrs by Resazurin ... | 34236855 |
| MRC5 | IC50 | = | 56200.0 | nM | 4.25 | Anti-cancer activity against human MRC5 cells assessed as reduction in cell viab... | 34236855 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34236855 | 10.1021/acs.jmedchem.1c00793 | A549 | 2 |
| 34236855 | 10.1021/acs.jmedchem.1c00793 | Substance-P receptor | 2 |
| 38086194 | 10.1016/j.ejmech.2023.116021 | Unchecked | 2 |
| 34236855 | 10.1021/acs.jmedchem.1c00793 | MRC5 | 1 |
| 34236855 | 10.1021/acs.jmedchem.1c00793 | ADMET | 1 |
| 38086194 | 10.1016/j.ejmech.2023.116021 | SH-SY5Y | 1 |
| 38086194 | 10.1016/j.ejmech.2023.116021 | TERT-RPE1 | 1 |
Data from ChEMBL 36 via Core Engine