Compound Detail
CHEMBL2170857
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COC(=O)c1cc2cc3c(c(O)c2c(=O)o1)O[C@]1(CC3)CC2=C(O1)C(=O)c1c(O)c(OC)cc(OC)c1C2=O
Basic Information
| ChEMBL ID | CHEMBL2170857 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FXCBZGHGMRSWJD-MHZLTWQESA-N |
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
536.5
MW (Da)
2.78
ALogP
12
HBA
2
HBD
168.0
PSA (Ų)
0.47
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.09 | 5.175 | 810.0 | 2 |
| Telomerase reverse transcriptase CHEMBL2916 | IC50 | 5.88 | 5.65 | 1320.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 810.0 | nM | 6.09 | Inhibition of tetrahymena telomerase using 3'-ACT TCG TAG AGC AGA TTG-5' as subs... | 22413845 |
| Telomerase reverse transcriptase | IC50 | = | 1320.0 | nM | 5.88 | Inhibition of telomerase in human HeLa cells using 5'-AAT CCG TCG AGC AGA GTT-3'... | 22413845 |
| Telomerase reverse transcriptase | IC50 | = | 1530.0 | nM | 5.82 | Inhibition of telomerase in human HeLa cells using 5'-AAT CCG TCG AGC AGA GTT-3'... | 22413845 |
| Telomerase reverse transcriptase | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of human telomerase activity by TRAP assay | 24053596 |
| Telomerase reverse transcriptase | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of human telomerase by TRAP assay | - |
| Telomerase reverse transcriptase | IC50 | = | 3060.0 | nM | 5.51 | Inhibition of telomerase in human K562 cells by modified telomeric repeat amplif... | 22413845 |
| Unchecked | IC50 | = | 54600.0 | nM | 4.26 | Inhibition of Thermus aquaticus DNA polymerase using 5'-AAT CCG TCG AGC AGA GTT-... | 22413845 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22413845 | 10.1021/jm201191d | Unchecked | 6 |
| 22413845 | 10.1021/jm201191d | Telomerase reverse transcriptase | 6 |
| 22413845 | 10.1021/jm201191d | Nucleic Acid | 1 |
| 24053596 | 10.1021/jm400528t | Telomerase reverse transcriptase | 1 |
| - | 10.1039/C0MD00241K | Telomerase reverse transcriptase | 1 |
| 31833370 | 10.1021/acs.jnatprod.9b01015 | Staphylococcus aureus | 1 |
| 31833370 | 10.1021/acs.jnatprod.9b01015 | Micrococcus luteus | 1 |
| 31833370 | 10.1021/acs.jnatprod.9b01015 | Bacillus subtilis | 1 |
| 31833370 | 10.1021/acs.jnatprod.9b01015 | Mycolicibacterium aurum | 1 |
| 31833370 | 10.1021/acs.jnatprod.9b01015 | Escherichia coli | 1 |
| 31833370 | 10.1021/acs.jnatprod.9b01015 | Salmonella enterica | 1 |
| 31833370 | 10.1021/acs.jnatprod.9b01015 | Saccharomyces cerevisiae | 1 |
| 31833370 | 10.1021/acs.jnatprod.9b01015 | A549 | 1 |
| 31833370 | 10.1021/acs.jnatprod.9b01015 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine