Compound Detail
CHEMBL3398368
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C/C=C(\C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C
Basic Information
| ChEMBL ID | CHEMBL3398368 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HWPZOSPUENCAFV-OYZFOJEVSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
964.0
MW (Da)
1.85
ALogP
18
HBA
6
HBD
280.2
PSA (Ų)
0.08
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 5.14 | 5.14 | 7200.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 29.0 | nM | 7.54 | Antiproliferative activity against human MCF7 cells assessed as growth inhibitio... | 25682561 |
| A549 | IC50 | = | 2200.0 | nM | 5.66 | Antiproliferative activity against human A549 cells assessed as growth inhibitio... | 25682561 |
| HepG2 | IC50 | = | 5800.0 | nM | 5.24 | Antiproliferative activity against human HepG2 cells assessed as growth inhibiti... | 25682561 |
| SW480 | IC50 | = | 7200.0 | nM | 5.14 | Antiproliferative activity against human SW480 cells assessed as growth inhibiti... | 25682561 |
| NON-PROTEIN TARGET | IC50 | = | 17000.0 | nM | 4.77 | Antiproliferative activity against human A2780/TAX cells assessed as growth inhi... | 25682561 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25682561 | 10.1016/j.bmcl.2015.01.056 | NON-PROTEIN TARGET | 5 |
| 25682561 | 10.1016/j.bmcl.2015.01.056 | MCF7 | 1 |
| 25682561 | 10.1016/j.bmcl.2015.01.056 | SW480 | 1 |
| 25682561 | 10.1016/j.bmcl.2015.01.056 | A549 | 1 |
| 25682561 | 10.1016/j.bmcl.2015.01.056 | HepG2 | 1 |
| 25682561 | 10.1016/j.bmcl.2015.01.056 | A2780 | 1 |
| 25682561 | 10.1016/j.bmcl.2015.01.056 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine