Compound Detail
CHEMBL3347540
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N=C(N)NCCCC[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](CCCCNC(=N)N)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2
Basic Information
| ChEMBL ID | CHEMBL3347540 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CSSSFZQRFWHEKK-HOTGVXAUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
742.7
MW (Da)
2.84
ALogP
16
HBA
8
HBD
338.2
PSA (Ų)
0.06
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Telomerase reverse transcriptase CHEMBL2916 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| HeLa CHEMBL399 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Telomerase reverse transcriptase | IC50 | = | 20.0 | nM | 7.7 | Inhibition of telomerase (unknown origin) by TRAP assay | - |
| HeLa | IC50 | = | 500.0 | nM | 6.3 | Cytotoxicity against human HeLa cells | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C0MD00241K | Telomerase reverse transcriptase | 1 |
| - | 10.1039/C0MD00241K | HeLa | 1 |
Data from ChEMBL 36 via Core Engine