Compound Detail
CHEMBL146111
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CC[N+](C)(CC)CCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CC[N+](C)(CC)CC)cc1C2=O.[I-].[I-]
Basic Information
| ChEMBL ID | CHEMBL146111 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTAJKUDRXFHOTF-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1180882 |
| Active Moiety | CHEMBL1180882 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
522.7
MW (Da)
4.09
ALogP
4
HBA
2
HBD
92.3
PSA (Ų)
0.35
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.72
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CH1 | IC50 | = | 1900.0 | nM | 5.72 | In vitro cytotoxicity against CH1 ovarian cells using the sulforhodamine B(SRB) ... | 9822556 |
| A2780 | IC50 | = | 2100.0 | nM | 5.68 | In vitro cytotoxicity against A2780 ovarian cells using the sulforhodamine B(SRB... | 9822556 |
| SK-OV-3 | IC50 | = | 6400.0 | nM | 5.19 | In vitro cytotoxicity against SKOV-3 ovarian cells using the sulforhodamine B(SR... | 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