Compound Detail
CHEMBL4291316
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C#CCNC(=O)[C@H](CC)[C@H]1CC[C@H](C)[C@H]([C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]2O[C@]3(C=C[C@@H](OC(=O)NCC)[C@]4(CC[C@@](C)([C@H]5CC[C@](O)(CC)[C@H](C)O5)O4)O3)[C@H](C)C[C@@H]2C)O1
Basic Information
| ChEMBL ID | CHEMBL4291316 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IDOIZJVMEQXSKZ-FRZJWLDJSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
859.1
MW (Da)
6.61
ALogP
11
HBA
4
HBD
171.1
PSA (Ų)
0.10
QED
3
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.43 | 5.425 | 3700.0 | 2 |
| LoVo CHEMBL614721 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
| JIMT-1 CHEMBL4296443 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
| SK-BR-3 CHEMBL613834 | IC50 | 5.11 | 5.11 | 7700.0 | 1 |
| MCF-10A CHEMBL614321 | IC50 | 4.09 | 4.09 | 82000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3700.0 | nM | 5.43 | Antiproliferative activity against human ALL5 cells after 120 hrs by MTT assay | 30025346 |
| Unchecked | IC50 | = | 3800.0 | nM | 5.42 | Antiproliferative activity against human LoVo/DX cells after 72 hrs by SRB assay | 30025346 |
| LoVo | IC50 | = | 4200.0 | nM | 5.38 | Antiproliferative activity against human LoVo cells after 72 hrs by SRB assay | 30025346 |
| MCF7 | IC50 | = | 4700.0 | nM | 5.33 | Antiproliferative activity against human MCF7 cells after 72 hrs by SRB assay | 30025346 |
| JIMT-1 | IC50 | = | 5900.0 | nM | 5.23 | Antiproliferative activity against human JIMT1 cells after 72 hrs by SRB assay | 30025346 |
| SK-BR-3 | IC50 | = | 7700.0 | nM | 5.11 | Antiproliferative activity against human SK-BR-3 cells after 72 hrs by SRB assay | 30025346 |
| MCF-10A | IC50 | = | 82000.0 | nM | 4.09 | Antiproliferative activity against human MCF10A cells after 72 hrs by SRB assay | 30025346 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30025346 | 10.1016/j.ejmech.2018.07.021 | Unchecked | 21 |
| 30025346 | 10.1016/j.ejmech.2018.07.021 | LoVo | 1 |
| 30025346 | 10.1016/j.ejmech.2018.07.021 | JIMT-1 | 1 |
| 30025346 | 10.1016/j.ejmech.2018.07.021 | SK-BR-3 | 1 |
| 30025346 | 10.1016/j.ejmech.2018.07.021 | MCF7 | 1 |
| 30025346 | 10.1016/j.ejmech.2018.07.021 | MCF-10A | 1 |
Data from ChEMBL 36 via Core Engine