Compound Detail
CHEMBL556368
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CN(C)CCN1C(=O)c2cccc3cc(NCc4cc5c(cc4[N+](=O)[O-])OCO5)cc(c23)C1=O.Cl
Basic Information
| ChEMBL ID | CHEMBL556368 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSVIYXKJGXDUKT-UHFFFAOYSA-N |
| Parent Compound | CHEMBL243442 |
| Active Moiety | CHEMBL243442 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
3.25
ALogP
8
HBA
1
HBD
114.2
PSA (Ų)
0.32
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LoVo CHEMBL614721 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.12 | 5.12 | 7600.0 | 1 |
| HCT-15 CHEMBL612263 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LoVo | IC50 | = | 5000.0 | nM | 5.3 | Antiproliferative activity against LoVo cells after 72 hrs by MTT assay | 17658777 |
| NON-PROTEIN TARGET | IC50 | = | 7600.0 | nM | 5.12 | Antiproliferative activity against Hs683 cells after 72 hrs by MTT assay | 17658777 |
| HCT-15 | IC50 | = | 8000.0 | nM | 5.1 | Antiproliferative activity against HCT15 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