Compound Detail
CHEMBL329863
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C[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N+]4(C)CCC(O)CC4)ccc2-3)CCC(O)CC1.[I-].[I-]
Basic Information
| ChEMBL ID | CHEMBL329863 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQNYVQGFHKOUSX-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1184044 |
| Active Moiety | CHEMBL1184044 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
550.7
MW (Da)
2.76
ALogP
5
HBA
4
HBD
115.7
PSA (Ų)
0.32
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.71
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CH1 | IC50 | = | 1950.0 | nM | 5.71 | Cytotoxicity activity was measured in human ovarian cell line CH1 using sulforho... | 10411488 |
| A2780 | IC50 | = | 2400.0 | nM | 5.62 | Cytotoxicity measured in human ovarian cell line A2780 using sulforhodamine B (S... | 10411488 |
| SK-OV-3 | IC50 | = | 4700.0 | nM | 5.33 | Cytotoxicity activity was measured in human ovarian cell line SKOV-3 using sulfo... | 10411488 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10411488 | 10.1021/jm990084q | DNA polymerase I, thermostable | 3 |
| 10411488 | 10.1021/jm990084q | Telomerase reverse transcriptase | 1 |
| 10411488 | 10.1021/jm990084q | A2780 | 1 |
| 10411488 | 10.1021/jm990084q | CH1 | 1 |
| 10411488 | 10.1021/jm990084q | SK-OV-3 | 1 |
Data from ChEMBL 36 via Core Engine