Compound Detail
CHEMBL224754
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C[N+](C)(C)CCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CC[N+](C)(C)C)C5=O
Basic Information
| ChEMBL ID | CHEMBL224754 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MZJUSVMYYWXMIX-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
562.7
MW (Da)
4.34
ALogP
4
HBA
0
HBD
74.8
PSA (Ų)
0.13
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.97
IC50 2 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Telomerase reverse transcriptase CHEMBL2916 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| DNA polymerase I, thermostable CHEMBL3564 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.97 | 4.945 | 10800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Telomerase reverse transcriptase | IC50 | = | 30.0 | nM | 7.52 | Inhibition of telomerase in JR8 cell extract by TRAP assay | 17035038 |
| DNA polymerase I, thermostable | IC50 | = | 150.0 | nM | 6.82 | Inhibition of Taq polymerase | 17035038 |
| Unchecked | EC50 | = | 10800.0 | nM | 4.97 | Binding affinity to 1GGG sequence of human telomeric DNA assessed as intramolecu... | 18819816 |
| Unchecked | EC50 | = | 12000.0 | nM | 4.92 | Binding affinity to 2GGG sequence of human telomeric DNA assessed as intramolecu... | 18819816 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18819816 | 10.1016/j.bmc.2008.08.068 | Unchecked | 16 |
| 18819816 | 10.1016/j.bmc.2008.08.068 | Nucleic Acid | 2 |
| 17035038 | 10.1016/j.bmc.2006.09.029 | DNA polymerase I, thermostable | 1 |
| 17035038 | 10.1016/j.bmc.2006.09.029 | NCI-H460 | 1 |
| 17035038 | 10.1016/j.bmc.2006.09.029 | HT-29 | 1 |
| 17035038 | 10.1016/j.bmc.2006.09.029 | Telomerase reverse transcriptase | 1 |
| 17035038 | 10.1016/j.bmc.2006.09.029 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine