Compound Detail
CHEMBL4554953
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C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)/C=C/c1ccc(OC)cc1OC)=C\CC[C@@]1(C)O[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL4554953 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GGDMEOYJIHBXIW-KWNFLVNFSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
4.02
ALogP
7
HBA
0
HBD
83.6
PSA (Ų)
0.28
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
| SUM-159-PT CHEMBL4483269 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.05 | 6.05 | 890.0 | 1 |
| Bcap37 CHEMBL613842 | IC50 | 5.94 | 5.94 | 1150.0 | 1 |
| 4T1 CHEMBL612589 | IC50 | 5.85 | 5.85 | 1410.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 550.0 | nM | 6.26 | Antiproliferative activity against human MDA-MB-231 cells measured after 72 hrs ... | 30739826 |
| SUM-159-PT | IC50 | = | 800.0 | nM | 6.1 | Antiproliferative activity against human SUM159 cells measured after 72 hrs by M... | 30739826 |
| MCF7 | IC50 | = | 890.0 | nM | 6.05 | Antiproliferative activity against human MCF7 cells measured after 72 hrs by MTT... | 30739826 |
| Bcap37 | IC50 | = | 1150.0 | nM | 5.94 | Antiproliferative activity against human Bcap37 cells measured after 72 hrs by M... | 30739826 |
| 4T1 | IC50 | = | 1410.0 | nM | 5.85 | Antiproliferative activity against mouse 4T1 cells measured after 72 hrs by MTT ... | 30739826 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30739826 | 10.1016/j.ejmech.2019.01.058 | MCF7 | 2 |
| 30739826 | 10.1016/j.ejmech.2019.01.058 | 4T1 | 2 |
| 30739826 | 10.1016/j.ejmech.2019.01.058 | Bcap37 | 2 |
| 30739826 | 10.1016/j.ejmech.2019.01.058 | SUM-159-PT | 2 |
| 30739826 | 10.1016/j.ejmech.2019.01.058 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine