Compound Detail
CHEMBL394772
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CN(C)CCN1C(=O)c2cccc3cc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)cc(c23)C1=O
Basic Information
| ChEMBL ID | CHEMBL394772 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYCNYNLTWSGIQH-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
486.4
MW (Da)
4.54
ALogP
5
HBA
2
HBD
91.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.58 | 5.545 | 2600.0 | 2 |
| A549 CHEMBL392 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| HCT-15 CHEMBL612263 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 2600.0 | nM | 5.58 | Antiproliferative activity against Hs683 cells after 72 hrs by MTT assay | 17658777 |
| NON-PROTEIN TARGET | IC50 | = | 3100.0 | nM | 5.51 | Antiproliferative activity against U373MG cells after 72 hrs by MTT assay | 17658777 |
| A549 | IC50 | = | 3100.0 | nM | 5.51 | Antiproliferative activity against A549 cells after 72 hrs by MTT assay | 17658777 |
| LoVo | IC50 | = | 3200.0 | nM | 5.5 | Antiproliferative activity against LoVo cells after 72 hrs by MTT assay | 17658777 |
| HCT-15 | IC50 | = | 5800.0 | nM | 5.24 | Antiproliferative activity against HCT15 cells after 72 hrs by MTT assay | 17658777 |
| MCF7 | IC50 | = | 6500.0 | nM | 5.19 | Antiproliferative activity against MCF7 cells after 72 hrs by MTT assay | 17658777 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17658777 | 10.1021/jm070315q | NON-PROTEIN TARGET | 2 |
| 17658777 | 10.1021/jm070315q | HCT-15 | 1 |
| 17658777 | 10.1021/jm070315q | LoVo | 1 |
| 17658777 | 10.1021/jm070315q | A549 | 1 |
| 17658777 | 10.1021/jm070315q | MCF7 | 1 |
| 17658777 | 10.1021/jm070315q | Mus musculus | 1 |
| 17658777 | 10.1021/jm070315q | L1210 | 1 |
Data from ChEMBL 36 via Core Engine