Compound Detail
CHEMBL4278651
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CCNC(=O)O[C@@H]1C=C[C@]2(O[C@H]([C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]3O[C@@H]([C@@H](CC)C(=O)OCC(F)(F)F)CC[C@@H]3C)[C@@H](C)C[C@H]2C)O[C@@]12CC[C@@](C)([C@H]1CC[C@](O)(CC)[C@H](C)O1)O2
Basic Information
| ChEMBL ID | CHEMBL4278651 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKJPTOZPMHQNIM-QGPPJYSVSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
904.1
MW (Da)
7.96
ALogP
12
HBA
3
HBD
168.3
PSA (Ų)
0.11
QED
3
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.82 | 5.47 | 1500.0 | 2 |
| LoVo CHEMBL614721 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
| JIMT-1 CHEMBL4296443 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| MCF-10A CHEMBL614321 | IC50 | 4.22 | 4.22 | 60000.0 | 1 |
| SK-BR-3 CHEMBL613834 | IC50 | 4.19 | 4.19 | 64000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1500.0 | nM | 5.82 | Antiproliferative activity against human ALL5 cells after 120 hrs by MTT assay | 30025346 |
| LoVo | IC50 | = | 5300.0 | nM | 5.28 | Antiproliferative activity against human LoVo cells after 72 hrs by SRB assay | 30025346 |
| MCF7 | IC50 | = | 6100.0 | nM | 5.21 | Antiproliferative activity against human MCF7 cells after 72 hrs by SRB assay | 30025346 |
| Unchecked | IC50 | = | 7500.0 | nM | 5.12 | Antiproliferative activity against human LoVo/DX cells after 72 hrs by SRB assay | 30025346 |
| JIMT-1 | IC50 | = | 11000.0 | nM | 4.96 | Antiproliferative activity against human JIMT1 cells after 72 hrs by SRB assay | 30025346 |
| MCF-10A | IC50 | = | 60000.0 | nM | 4.22 | Antiproliferative activity against human MCF10A cells after 72 hrs by SRB assay | 30025346 |
| SK-BR-3 | IC50 | = | 64000.0 | nM | 4.19 | Antiproliferative activity against human SK-BR-3 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