Compound Detail
CHEMBL138761
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CSc1cccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)c1
Basic Information
| ChEMBL ID | CHEMBL138761 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UIGJUBXBKNCIIG-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
596.8
MW (Da)
6.70
ALogP
7
HBA
3
HBD
89.6
PSA (Ų)
0.13
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.0
EC50 1 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Telomerase reverse transcriptase CHEMBL2916 | EC50 | 7.22 | 7.22 | 60.0 | 1 |
| Telomerase reverse transcriptase CHEMBL2916 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.89 | 5.72 | 1300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Telomerase reverse transcriptase | EC50 | = | 60.0 | nM | 7.22 | Inhibitory activity against human telomerase | 14521409 |
| Telomerase reverse transcriptase | IC50 | = | 100.0 | nM | 7.0 | Inhibition of telomerase in human A2780 cells by TRAP assay | 19726112 |
| NON-PROTEIN TARGET | IC50 | = | 1300.0 | nM | 5.89 | Cytotoxicity against ovarian carcinoma A431 cell lines | 14521409 |
| NON-PROTEIN TARGET | IC50 | = | 2800.0 | nM | 5.55 | Cytotoxicity against ovarian carcinoma A2780 cell lines | 14521409 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14521409 | 10.1021/jm0308693 | NON-PROTEIN TARGET | 2 |
| 14521409 | 10.1021/jm0308693 | Telomerase reverse transcriptase | 1 |
| 19726112 | 10.1016/j.ejmech.2009.07.029 | Telomerase reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine