Compound Detail
CHEMBL5287988
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Nc1nc(-c2cccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)nc2c1c(=O)oc1ccccc12
Basic Information
| ChEMBL ID | CHEMBL5287988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITVBEYRJMYJUDW-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
490.4
MW (Da)
3.66
ALogP
10
HBA
1
HBD
168.5
PSA (Ų)
0.13
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CAL-27 CHEMBL1075408 | IC50 | 5.45 | 5.45 | 3540.0 | 1 |
| CNE-2 CHEMBL4296409 | IC50 | 4.79 | 4.79 | 16250.0 | 1 |
| KB CHEMBL398 | IC50 | 4.77 | 4.77 | 16990.0 | 1 |
| Telomerase reverse transcriptase CHEMBL2916 | IC50 | 4.68 | 4.68 | 21070.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CAL-27 | IC50 | = | 3540.0 | nM | 5.45 | Anticancer activity against human CAL-27 cells assessed as inhibition of cell gr... | 28888820 |
| CNE-2 | IC50 | = | 16250.0 | nM | 4.79 | Anticancer activity against human CNE-2 cells assessed as inhibition of cell gro... | 28888820 |
| KB | IC50 | = | 16990.0 | nM | 4.77 | Anticancer activity against human KB cells assessed as inhibition of cell growth | 28888820 |
| Telomerase reverse transcriptase | IC50 | = | 21070.0 | nM | 4.68 | Inhibition of telomerase activity in human CNE-2 cells | 28888820 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28888820 | 10.1016/j.bmcl.2017.08.044 | CNE-2 | 1 |
| 28888820 | 10.1016/j.bmcl.2017.08.044 | KB | 1 |
| 28888820 | 10.1016/j.bmcl.2017.08.044 | CAL-27 | 1 |
| 28888820 | 10.1016/j.bmcl.2017.08.044 | Telomerase reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine