Compound Detail
CHEMBL4163693
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CCN(CC)c1ccc2c(-c3ccccc3C(=O)O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7[C@@H](C)[C@H](C)CC[C@]7(C(=O)OC)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)c3ccc(=[N+](CC)CC)cc-3oc2c1.[Cl-]
Basic Information
| ChEMBL ID | CHEMBL4163693 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JGYRCOSLBBOWJW-HHBXKGHASA-M |
| Parent Compound | CHEMBL4301235 |
| Active Moiety | CHEMBL4301235 |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
896.3
MW (Da)
13.22
ALogP
6
HBA
0
HBD
72.0
PSA (Ų)
0.07
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 5.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | EC50 | 5.76 | 5.76 | 1750.0 | 1 |
| SW-1736 CHEMBL614773 | EC50 | 5.76 | 5.76 | 1720.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 5.74 | 5.74 | 1830.0 | 1 |
| NIH3T3 CHEMBL614822 | EC50 | 5.74 | 5.74 | 1840.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 5.73 | 5.73 | 1850.0 | 1 |
| FaDu CHEMBL612250 | EC50 | 5.71 | 5.71 | 1960.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | EC50 | = | 1750.0 | nM | 5.76 | Cytotoxicity against human A2780 cells after 96 hrs by SRB assay | 29684707 |
| SW-1736 | EC50 | = | 1720.0 | nM | 5.76 | Cytotoxicity against human SW1736 cells after 96 hrs by SRB assay | 29684707 |
| MCF7 | EC50 | = | 1830.0 | nM | 5.74 | Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay | 29684707 |
| NIH3T3 | EC50 | = | 1840.0 | nM | 5.74 | Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay | 29684707 |
| HT-29 | EC50 | = | 1850.0 | nM | 5.73 | Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay | 29684707 |
| FaDu | EC50 | = | 1960.0 | nM | 5.71 | Cytotoxicity against human FADU cells after 96 hrs by SRB assay | 29684707 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29684707 | 10.1016/j.ejmech.2018.04.031 | FaDu | 1 |
| 29684707 | 10.1016/j.ejmech.2018.04.031 | A2780 | 1 |
| 29684707 | 10.1016/j.ejmech.2018.04.031 | HT-29 | 1 |
| 29684707 | 10.1016/j.ejmech.2018.04.031 | MCF7 | 1 |
| 29684707 | 10.1016/j.ejmech.2018.04.031 | NIH3T3 | 1 |
| 29684707 | 10.1016/j.ejmech.2018.04.031 | SW-1736 | 1 |
Data from ChEMBL 36 via Core Engine