Compound Detail
CHEMBL224755
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c1cc2c3ccc4c5c(ccc(c6ccc7c(c1CN(CCN1CCCCC1)C7)c26)c53)CN(CCN1CCCCC1)C4
Basic Information
| ChEMBL ID | CHEMBL224755 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MJWFHISUVPMXGA-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
556.8
MW (Da)
7.34
ALogP
4
HBA
0
HBD
13.0
PSA (Ų)
0.16
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.4
EC50 2 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Telomerase reverse transcriptase CHEMBL2916 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
| DNA polymerase I, thermostable CHEMBL3564 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.7 | 4.65 | 20000.0 | 2 |
| NCI-H460 CHEMBL396 | IC50 | 4.55 | 4.55 | 28100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Telomerase reverse transcriptase | IC50 | = | 400.0 | nM | 6.4 | Inhibition of telomerase in JR8 cell extract by TRAP assay | 17035038 |
| HT-29 | IC50 | = | 5400.0 | nM | 5.27 | Cytotoxicity against human HT29 cells by MTT assay | 17035038 |
| DNA polymerase I, thermostable | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of Taq polymerase | 17035038 |
| Unchecked | EC50 | = | 20000.0 | nM | 4.7 | Binding affinity to 2GGG sequence of human telomeric DNA assessed as intramolecu... | 18819816 |
| Unchecked | EC50 | = | 25000.0 | nM | 4.6 | Binding affinity to 1GGG sequence of human telomeric DNA assessed as intramolecu... | 18819816 |
| NCI-H460 | IC50 | = | 28100.0 | nM | 4.55 | Cytotoxicity against human H460 cells by MTT assay | 17035038 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18819816 | 10.1016/j.bmc.2008.08.068 | Unchecked | 18 |
| 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 |
| 18819816 | 10.1016/j.bmc.2008.08.068 | Nucleic Acid | 1 |
Data from ChEMBL 36 via Core Engine