Compound Detail
CHEMBL322686
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C[N+]1(CCC(=O)Nc2ccc(NC(=O)CC[N+]3(C)CCCCC3CO)c3c2C(=O)c2ccccc2C3=O)CCCCC1CO.[I-].[I-]
Basic Information
| ChEMBL ID | CHEMBL322686 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSJYROHAGDLRNV-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1183882 |
| Active Moiety | CHEMBL1183882 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
606.8
MW (Da)
3.10
ALogP
6
HBA
4
HBD
132.8
PSA (Ų)
0.26
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
| CH1 CHEMBL614455 | IC50 | 6.27 | 6.27 | 540.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Telomerase reverse transcriptase CHEMBL2916 | IC50 | 5.03 | 5.03 | 9400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 380.0 | nM | 6.42 | Concentration required to inhibit A2780-cell growth by 50% | 9703471 |
| CH1 | IC50 | = | 540.0 | nM | 6.27 | Concentration required to inhibit CH1-cell growth by 50% | 9703471 |
| SK-OV-3 | IC50 | = | 1500.0 | nM | 5.82 | Concentration required to inhibit SKOV-3-cell growth by 50% | 9703471 |
| Telomerase reverse transcriptase | IC50 | = | 9400.0 | nM | 5.03 | Inhibition of telomerase activity | 9703471 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9703471 | 10.1021/jm9801105 | DNA polymerase I, thermostable | 2 |
| 9703471 | 10.1021/jm9801105 | A2780 | 1 |
| 9703471 | 10.1021/jm9801105 | CH1 | 1 |
| 9703471 | 10.1021/jm9801105 | SK-OV-3 | 1 |
| 9703471 | 10.1021/jm9801105 | Telomerase reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine