Compound Detail
CHEMBL5280294
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CN(C)c1ccc(S(=O)(=O)Oc2cccc(-c3nc(N)c4c(=O)oc5ccccc5c4n3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL5280294 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QBKBRUBDQMSMFO-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
488.5
MW (Da)
3.82
ALogP
9
HBA
1
HBD
128.6
PSA (Ų)
0.22
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Telomerase reverse transcriptase CHEMBL2916 | IC50 | 6.09 | 6.09 | 820.0 | 1 |
| CNE-2 CHEMBL4296409 | IC50 | 5.72 | 5.72 | 1920.0 | 1 |
| CAL-27 CHEMBL1075408 | IC50 | 5.71 | 5.71 | 1970.0 | 1 |
| KB CHEMBL398 | IC50 | 5.43 | 5.43 | 3720.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Telomerase reverse transcriptase | IC50 | = | 820.0 | nM | 6.09 | Inhibition of telomerase activity in human CNE-2 cells | 28888820 |
| CNE-2 | IC50 | = | 1920.0 | nM | 5.72 | Anticancer activity against human CNE-2 cells assessed as inhibition of cell gro... | 28888820 |
| CAL-27 | IC50 | = | 1970.0 | nM | 5.71 | Anticancer activity against human CAL-27 cells assessed as inhibition of cell gr... | 28888820 |
| KB | IC50 | = | 3720.0 | nM | 5.43 | Anticancer activity against human KB cells assessed as inhibition of cell growth | 28888820 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28888820 | 10.1016/j.bmcl.2017.08.044 | CNE-2 | 12 |
| 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