Compound Detail
CHEMBL4165430
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CCN(CC)c1ccc2c(-c3cccc(C(=O)N4CCCN(C(=O)[C@@]5(C)CC[C@]6(C)CC[C@]7(C)C(=CC(=O)[C@@H]8[C@@]9(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]9CC[C@]87C)[C@@H]6C5)CC4)c3)c3ccc(=[N+](CC)CC)cc-3oc2c1.[Cl-]
Basic Information
| ChEMBL ID | CHEMBL4165430 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQMXKIRORDGLQS-XXADXEOPSA-M |
| Parent Compound | CHEMBL4301572 |
| Active Moiety | CHEMBL4301572 |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
1020.4
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | EC50 | 6.66 | 6.66 | 220.0 | 1 |
| A2780 CHEMBL614004 | EC50 | 6.66 | 6.66 | 220.0 | 1 |
| SW-1736 CHEMBL614773 | EC50 | 6.66 | 6.66 | 220.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 6.55 | 6.55 | 280.0 | 1 |
| NIH3T3 CHEMBL614822 | EC50 | 6.48 | 6.48 | 330.0 | 1 |
| A-375 CHEMBL613859 | EC50 | 6.12 | 6.12 | 760.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | EC50 | = | 220.0 | nM | 6.66 | Cytotoxicity against human A2780 cells after 96 hrs by SRB assay | 29960206 |
| MCF7 | EC50 | = | 220.0 | nM | 6.66 | Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay | 29960206 |
| SW-1736 | EC50 | = | 220.0 | nM | 6.66 | Cytotoxicity against human SW1736 cells after 96 hrs by SRB assay | 29960206 |
| HT-29 | EC50 | = | 280.0 | nM | 6.55 | Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay | 29960206 |
| NIH3T3 | EC50 | = | 330.0 | nM | 6.48 | Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay | 29960206 |
| A-375 | EC50 | = | 760.0 | nM | 6.12 | Cytotoxicity against human A375 cells after 96 hrs by SRB assay | 29960206 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29960206 | 10.1016/j.ejmech.2018.06.051 | A-375 | 1 |
| 29960206 | 10.1016/j.ejmech.2018.06.051 | A2780 | 1 |
| 29960206 | 10.1016/j.ejmech.2018.06.051 | HT-29 | 1 |
| 29960206 | 10.1016/j.ejmech.2018.06.051 | MCF7 | 1 |
| 29960206 | 10.1016/j.ejmech.2018.06.051 | NIH3T3 | 1 |
| 29960206 | 10.1016/j.ejmech.2018.06.051 | SW-1736 | 1 |
Data from ChEMBL 36 via Core Engine