Compound Detail
CHEMBL137973
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O=C(CCN1CCCC1)Nc1ccc2c(NC3CCCCC3)c3cc(NC(=O)CCN4CCCC4)ccc3nc2c1
Basic Information
| ChEMBL ID | CHEMBL137973 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KOZMBKDPRADOGA-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
556.8
MW (Da)
5.98
ALogP
6
HBA
3
HBD
89.6
PSA (Ų)
0.27
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.68
EC50 1 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Telomerase reverse transcriptase CHEMBL2916 | EC50 | 6.68 | 6.68 | 210.0 | 1 |
| Telomerase reverse transcriptase CHEMBL2916 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.0 | 4.925 | 10000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Telomerase reverse transcriptase | EC50 | = | 210.0 | nM | 6.68 | Inhibitory activity against human telomerase | 14521409 |
| Telomerase reverse transcriptase | IC50 | = | 210.0 | nM | 6.68 | Inhibition of telomerase in human A2780 cells by TRAP assay | 19726112 |
| NON-PROTEIN TARGET | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against ovarian carcinoma A2780 cell lines | 14521409 |
| NON-PROTEIN TARGET | IC50 | = | 14000.0 | nM | 4.85 | Cytotoxicity against ovarian carcinoma A431 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