Compound Detail
CHEMBL4458328
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=C(COC1=C(Cl)C(=O)c2ccccc2C1=O)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4458328 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRDYWICMFOYKGL-ACVCJSJRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
733.4
MW (Da)
9.67
ALogP
7
HBA
0
HBD
96.0
PSA (Ų)
0.20
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C32 CHEMBL1075401 | IC50 | 4.61 | 4.61 | 24670.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.27 | 4.27 | 53900.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.21 | 4.21 | 61250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C32 | IC50 | = | 24670.0 | nM | 4.61 | Antiproliferative activity against human C32 cells assessed as reduction in cell... | 31158746 |
| A549 | IC50 | = | 53900.0 | nM | 4.27 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 31158746 |
| MDA-MB-231 | IC50 | = | 61250.0 | nM | 4.21 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 31158746 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31158746 | 10.1016/j.ejmech.2019.05.063 | SNB-19 | 1 |
| 31158746 | 10.1016/j.ejmech.2019.05.063 | COLO-829 | 1 |
| 31158746 | 10.1016/j.ejmech.2019.05.063 | C32 | 1 |
| 31158746 | 10.1016/j.ejmech.2019.05.063 | MCF7 | 1 |
| 31158746 | 10.1016/j.ejmech.2019.05.063 | T47D | 1 |
| 31158746 | 10.1016/j.ejmech.2019.05.063 | MDA-MB-231 | 1 |
| 31158746 | 10.1016/j.ejmech.2019.05.063 | A549 | 1 |
Data from ChEMBL 36 via Core Engine