Compound Detail
CHEMBL3423391
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COc1cc(OC)c2c(=O)c(OCCCCN3CCCCC3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
Basic Information
| ChEMBL ID | CHEMBL3423391 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPAIKMDYRHAXLO-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
527.6
MW (Da)
5.15
ALogP
9
HBA
0
HBD
88.8
PSA (Ų)
0.30
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Telomerase reverse transcriptase CHEMBL2916 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Bcap37 CHEMBL613842 | IC50 | 5.58 | 5.58 | 2620.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.52 | 5.52 | 3030.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.22 | 5.22 | 6080.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 4.57 | 4.57 | 26820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Telomerase reverse transcriptase | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of telomerase in human MDA-MB-231 cells after 24 hrs by TRAP-PCR-ELIS... | 25965778 |
| Bcap37 | IC50 | = | 2620.0 | nM | 5.58 | Cytotoxicity against human Bcap37 cells after 38 hrs by MTT assay | 25965778 |
| MDA-MB-231 | IC50 | = | 3030.0 | nM | 5.52 | Cytotoxicity against human MDA-MB-231 cells after 38 hrs by MTT assay | 25965778 |
| NON-PROTEIN TARGET | IC50 | = | 6080.0 | nM | 5.22 | Cytotoxicity against human SGC7901 cells after 38 hrs by MTT assay | 25965778 |
| MGC-803 | IC50 | = | 26820.0 | nM | 4.57 | Cytotoxicity against human MGC803 cells after 38 hrs by MTT assay | 25965778 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25965778 | 10.1016/j.ejmech.2015.04.063 | MDA-MB-231 | 1 |
| 25965778 | 10.1016/j.ejmech.2015.04.063 | Bcap37 | 1 |
| 25965778 | 10.1016/j.ejmech.2015.04.063 | NON-PROTEIN TARGET | 1 |
| 25965778 | 10.1016/j.ejmech.2015.04.063 | MGC-803 | 1 |
| 25965778 | 10.1016/j.ejmech.2015.04.063 | Telomerase reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine