Compound Detail
CHEMBL4463727
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
C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)/C=C/c1c(OC)cccc1OC)=C\CC[C@@]1(C)O[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL4463727 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVBBTBMJVZGTJA-HXCBHILRSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
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 7 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SUM-159-PT CHEMBL4483269 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| 4T1 CHEMBL612589 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.6 | 6.535 | 250.0 | 2 |
| Bcap37 CHEMBL613842 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| NIH3T3 CHEMBL614822 | IC50 | 5.09 | 5.09 | 8130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SUM-159-PT | IC50 | = | 200.0 | nM | 6.7 | Antiproliferative activity against human SUM159 cells measured after 72 hrs by M... | 30739826 |
| 4T1 | IC50 | = | 220.0 | nM | 6.66 | Antiproliferative activity against mouse 4T1 cells measured after 72 hrs by MTT ... | 30739826 |
| MCF7 | IC50 | = | 230.0 | nM | 6.64 | Antiproliferative activity against human MCF7 cells measured after 72 hrs by MTT... | 30739826 |
| MDA-MB-231 | IC50 | = | 250.0 | nM | 6.6 | Antiproliferative activity against human MDA-MB-231 cells measured after 72 hrs ... | 30739826 |
| Bcap37 | IC50 | = | 270.0 | nM | 6.57 | Antiproliferative activity against human Bcap37 cells measured after 72 hrs by M... | 30739826 |
| MDA-MB-231 | IC50 | = | 340.0 | nM | 6.47 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 36332549 |
| NIH3T3 | IC50 | = | 8130.0 | nM | 5.09 | Cytotoxicity against mouse 3T3 cells measured after 72 hrs by MTT assay | 30739826 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30739826 | 10.1016/j.ejmech.2019.01.058 | SUM-159-PT | 20 |
| 30739826 | 10.1016/j.ejmech.2019.01.058 | No relevant target | 2 |
| 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 | MDA-MB-231 | 2 |
| 30739826 | 10.1016/j.ejmech.2019.01.058 | Cyclin-dependent kinase 1 | 1 |
| 30739826 | 10.1016/j.ejmech.2019.01.058 | Serine/threonine-protein kinase Chk1 | 1 |
| 30739826 | 10.1016/j.ejmech.2019.01.058 | Serine/threonine-protein kinase Chk2 | 1 |
| 30739826 | 10.1016/j.ejmech.2019.01.058 | Unchecked | 1 |
| 30739826 | 10.1016/j.ejmech.2019.01.058 | NIH3T3 | 1 |
| 36332549 | 10.1016/j.ejmech.2022.114861 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine