Compound Detail
CHEMBL397746
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O=C(CCN1CCCC1)Nc1ccc2c(NCc3ccc(F)c(F)c3)c3ccc(NC(=O)CCN4CCCC4)cc3nc2c1
Basic Information
| ChEMBL ID | CHEMBL397746 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGMQRZIFCCYTRG-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
600.7
MW (Da)
6.13
ALogP
6
HBA
3
HBD
89.6
PSA (Ų)
0.18
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.68
EC50 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Telomerase reverse transcriptase CHEMBL2916 | EC50 | 7.52 | 7.52 | 30.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.68 | 5.68 | 2110.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.65 | 5.65 | 2260.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 5.01 | 5.01 | 9750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Telomerase reverse transcriptase | EC50 | = | 30.0 | nM | 7.52 | Inhibition of human telomerase by TRAP assay | 17276687 |
| A549 | IC50 | = | 2110.0 | nM | 5.68 | Growth inhibition of human A549 cells by SRB assay | 17276687 |
| MCF7 | IC50 | = | 2260.0 | nM | 5.65 | Growth inhibition of human MCF7 cells by SRB assay | 17276687 |
| DU-145 | IC50 | = | 9750.0 | nM | 5.01 | Growth inhibition of human DU145 cells by SRB assay | 17276687 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17276687 | 10.1016/j.bmcl.2007.01.056 | Unchecked | 1 |
| 17276687 | 10.1016/j.bmcl.2007.01.056 | Telomerase reverse transcriptase | 1 |
| 17276687 | 10.1016/j.bmcl.2007.01.056 | DU-145 | 1 |
| 17276687 | 10.1016/j.bmcl.2007.01.056 | MCF7 | 1 |
| 17276687 | 10.1016/j.bmcl.2007.01.056 | A549 | 1 |
Data from ChEMBL 36 via Core Engine