Compound Detail
CHEMBL201697
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CN(C)c1ccc(Nc2c3ccc(NC(=O)CCCN4CCCC4)cc3nc3cc(NC(=O)CCCN4CCCC4)ccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL201697 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWLUQMHOSNAPOE-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
621.8
MW (Da)
6.83
ALogP
7
HBA
3
HBD
92.8
PSA (Ų)
0.14
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.0
IC50 1 meas. best 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Telomerase reverse transcriptase CHEMBL2916 | EC50 | 7.0 | 7.0 | 99.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.06 | 5.06 | 8750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Telomerase reverse transcriptase | EC50 | = | 99.0 | nM | 7.0 | Inhibition of telomerase activity from human A2780 cells | 16420044 |
| MCF7 | IC50 | = | 8750.0 | nM | 5.06 | Cytotoxicity in human MCF7 cells by SRB assay | 16420044 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16420044 | 10.1021/jm050555a | MCF7 | 2 |
| 16420044 | 10.1021/jm050555a | Telomerase reverse transcriptase | 1 |
| 16420044 | 10.1021/jm050555a | Nucleic Acid | 1 |
| 16420044 | 10.1021/jm050555a | IMR-90 | 1 |
| 16420044 | 10.1021/jm050555a | DNA polymerase I, thermostable | 1 |
Data from ChEMBL 36 via Core Engine