Compound Detail
CHEMBL14832
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C[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N+]4(C)CCCCC4)ccc2C3=O)CCCCC1.[I-].[I-]
Basic Information
| ChEMBL ID | CHEMBL14832 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFZLQKFNROOUAA-UHFFFAOYSA-N |
| Parent Compound | CHEMBL90901 |
| Active Moiety | CHEMBL90901 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
546.7
MW (Da)
4.38
ALogP
4
HBA
2
HBD
92.3
PSA (Ų)
0.41
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| CH1 CHEMBL614455 | IC50 | 5.98 | 5.98 | 1050.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Telomerase reverse transcriptase CHEMBL2916 | IC50 | 5.11 | 5.11 | 7800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 180.0 | nM | 6.75 | In vitro cytotoxicity against A2780 ovarian cells using the sulforhodamine B(SRB... | 9822556 |
| CH1 | IC50 | = | 1050.0 | nM | 5.98 | In vitro cytotoxicity against CH1 ovarian cells using the sulforhodamine B(SRB) ... | 9822556 |
| SK-OV-3 | IC50 | = | 2200.0 | nM | 5.66 | In vitro cytotoxicity against SKOV-3 ovarian cells using the sulforhodamine B(SR... | 9822556 |
| Telomerase reverse transcriptase | IC50 | = | 7800.0 | nM | 5.11 | Inhibitory activity of telomerase was measured using the TRAP assay. | 9822556 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9822556 | 10.1021/jm981067o | DNA polymerase I, thermostable | 3 |
| 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 |
Data from ChEMBL 36 via Core Engine