Compound Detail
CHEMBL3094228
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O=C1C(=O)C(Nc2ccncc2)C1NCCCCCCS(=O)(=O)N(OCCN1CCOCC1)C1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL3094228 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GHPFJFIFYMTOFD-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
6
PK Parameters
4
Publications
0
Known Names
Molecular Properties
565.7
MW (Da)
1.76
ALogP
10
HBA
2
HBD
130.2
PSA (Ų)
0.17
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.31
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 12499.0 | ng.hr.mL-1 | Mus musculus |
| CL | 66.58 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 59285.18 | nM | Mus musculus |
| T1/2 | 0.21 | hr | Mus musculus |
| Tmax | 0.083 | hr | Mus musculus |
| Vd | 1.2 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 0.49 | nM | 9.31 | Cytotoxicity against human A2780 cells assessed as growth inhibition after 72 hr... | 24164086 |
| MCF7 | IC50 | = | 9.0 | nM | 8.05 | Cytotoxicity against human MCF-7 cells assessed as growth inhibition after 72 hr... | 24164086 |
| HCT-116 | IC50 | = | 39.0 | nM | 7.41 | Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h... | 24164086 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24164086 | 10.1021/jm4009949 | Mus musculus | 8 |
| 24164086 | 10.1021/jm4009949 | HCT-116 | 3 |
| 24164086 | 10.1021/jm4009949 | MCF7 | 1 |
| 24164086 | 10.1021/jm4009949 | A2780 | 1 |
Data from ChEMBL 36 via Core Engine