Compound Detail
CHEMBL5633595
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCN(CC)c1ccc2c(c1)OC1=C(/C=C/C3=[N+](C)c4ccccc4C3(C)C)CCCC1=C2c1ccccc1C(=O)N1CCCN(C(=O)[C@]23CC[C@@H](C)[C@H](C)[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)CC1.[O-][Cl+3]([O-])([O-])[O-]
Basic Information
| ChEMBL ID | CHEMBL5633595 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUIPTGCCSWUPDH-NMKOWAJBSA-M |
| Parent Compound | CHEMBL6068758 |
| Active Moiety | CHEMBL6068758 |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
1122.6
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 7.13 | 7.13 | 73.2 | 1 |
| A549 CHEMBL392 | IC50 | 7.06 | 7.06 | 86.2 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.78 | 6.78 | 166.8 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.63 | 6.63 | 233.1 | 1 |
| CCD-18Co CHEMBL4296405 | IC50 | 6.59 | 6.59 | 256.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.38 | 6.38 | 418.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 73.2 | nM | 7.13 | Cytotoxicity against human A2780 cells incubated for 72 hrs by SRB assay | 37480713 |
| A549 | IC50 | = | 86.2 | nM | 7.06 | Cytotoxicity against human A549 cells incubated for 72 hrs by SRB assay | 37480713 |
| Unchecked | IC50 | = | 166.8 | nM | 6.78 | Cytotoxicity against human A2780cis cell incubated for 72 hrs by SRB assay | 37480713 |
| HT-29 | IC50 | = | 233.1 | nM | 6.63 | Cytotoxicity against human HT-29 cells incubated for 72 hrs by SRB assay | 37480713 |
| CCD-18Co | IC50 | = | 256.0 | nM | 6.59 | Cytotoxicity against human CCD-18Co cells incubated for 72 hrs by SRB assay | 37480713 |
| MCF7 | IC50 | = | 418.0 | nM | 6.38 | Cytotoxicity against human MCF7 cells incubated for 72 hrs by SRB assay | 37480713 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37480713 | 10.1016/j.ejmech.2023.115663 | Unchecked | 4 |
| 37480713 | 10.1016/j.ejmech.2023.115663 | A2780 | 1 |
| 37480713 | 10.1016/j.ejmech.2023.115663 | A549 | 1 |
| 37480713 | 10.1016/j.ejmech.2023.115663 | HT-29 | 1 |
| 37480713 | 10.1016/j.ejmech.2023.115663 | MCF7 | 1 |
| 37480713 | 10.1016/j.ejmech.2023.115663 | CCD-18Co | 1 |
Data from ChEMBL 36 via Core Engine