Compound Detail
CHEMBL423017
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CC[N+](C)(CC)CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CC[N+](C)(CC)CC)ccc1C2=O.[I-].[I-]
Basic Information
| ChEMBL ID | CHEMBL423017 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYFFAGXVIRERFN-UHFFFAOYSA-N |
| Parent Compound | CHEMBL316395 |
| Active Moiety | CHEMBL316395 |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
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 6 meas. best 6.48
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 330.0 | nM | 6.48 | In vitro cytotoxicity against A2780 ovarian cells using the sulforhodamine B(SRB... | 9822556 |
| A2780 | IC50 | = | 330.0 | nM | 6.48 | Cytotoxicity measured in human ovarian cell line A2780 using sulforhodamine B (S... | 10411488 |
| CH1 | IC50 | = | 1130.0 | nM | 5.95 | In vitro cytotoxicity against CH1 ovarian cells using the sulforhodamine B(SRB) ... | 9822556 |
| CH1 | IC50 | = | 1130.0 | nM | 5.95 | Cytotoxicity activity was measured in human ovarian cell line CH1 using sulforho... | 10411488 |
| SK-OV-3 | IC50 | = | 2000.0 | nM | 5.7 | In vitro cytotoxicity against SKOV-3 ovarian cells using the sulforhodamine B(SR... | 9822556 |
| SK-OV-3 | IC50 | = | 2000.0 | nM | 5.7 | Cytotoxicity activity was measured in human ovarian cell line SKOV-3 using sulfo... | 10411488 |
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 |
| 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