Compound Detail
CHEMBL110044
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C[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CC[N+]4(C)CCOCC4)cc2C3=O)CCOCC1.[I-].[I-]
Basic Information
| ChEMBL ID | CHEMBL110044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WAJDPELJZOHPQB-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1180007 |
| Active Moiety | CHEMBL1180007 |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
550.7
MW (Da)
2.07
ALogP
6
HBA
2
HBD
110.8
PSA (Ų)
0.42
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.77
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CH1 | IC50 | = | 1700.0 | nM | 5.77 | In vitro cytotoxicity against CH1 ovarian cells using the sulforhodamine B(SRB) ... | 9822556 |
| CH1 | IC50 | = | 1700.0 | nM | 5.77 | Concentration required to inhibit CH1-cell growth by 50% | 9703471 |
| A2780 | IC50 | = | 1900.0 | nM | 5.72 | In vitro cytotoxicity against A2780 ovarian cells using the sulforhodamine B(SRB... | 9822556 |
| A2780 | IC50 | = | 1900.0 | nM | 5.72 | Concentration required to inhibit A2780-cell growth by 50% | 9703471 |
| SK-OV-3 | IC50 | = | 3000.0 | nM | 5.52 | In vitro cytotoxicity against SKOV-3 ovarian cells using the sulforhodamine B(SR... | 9822556 |
| SK-OV-3 | IC50 | = | 3000.0 | nM | 5.52 | Concentration required to inhibit SKOV-3-cell growth by 50% | 9703471 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9822556 | 10.1021/jm981067o | DNA polymerase I, thermostable | 3 |
| 9703471 | 10.1021/jm9801105 | DNA polymerase I, thermostable | 2 |
| 9822556 | 10.1021/jm981067o | A2780 | 1 |
| 9822556 | 10.1021/jm981067o | CH1 | 1 |
| 9822556 | 10.1021/jm981067o | SK-OV-3 | 1 |
| 9822556 | 10.1021/jm981067o | Telomerase reverse transcriptase | 1 |
| 9703471 | 10.1021/jm9801105 | A2780 | 1 |
| 9703471 | 10.1021/jm9801105 | CH1 | 1 |
| 9703471 | 10.1021/jm9801105 | SK-OV-3 | 1 |
Data from ChEMBL 36 via Core Engine