Compound Detail
CHEMBL460619
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
COc1cc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3P(=O)(OC(C)C)OC(C)C)cc2)cc(OC)c1
Basic Information
| ChEMBL ID | CHEMBL460619 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCDAEAWWELGIDX-OGJPMFGRSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
6.24
ALogP
6
HBA
1
HBD
86.3
PSA (Ų)
0.28
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.09 | 5.05 | 8110.0 | 2 |
| K562 CHEMBL385 | IC50 | 5.04 | 5.04 | 9150.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.02 | 5.02 | 9530.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 8110.0 | nM | 5.09 | Antiproliferative activity against human CNE1 cells after 72 hrs by MTT assay | 18952444 |
| K562 | IC50 | = | 9150.0 | nM | 5.04 | Antiproliferative activity against human K-562 cells after 72 hrs by MTT assay | 18952444 |
| HeLa | IC50 | = | 9530.0 | nM | 5.02 | Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay | 18952444 |
| NON-PROTEIN TARGET | IC50 | = | 9860.0 | nM | 5.01 | Antiproliferative activity against human CNE2 cells after 72 hrs by MTT assay | 18952444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18952444 | 10.1016/j.bmc.2008.10.022 | NON-PROTEIN TARGET | 4 |
| 18952444 | 10.1016/j.bmc.2008.10.022 | CNE-2 | 2 |
| 18952444 | 10.1016/j.bmc.2008.10.022 | HeLa | 1 |
| 18952444 | 10.1016/j.bmc.2008.10.022 | K562 | 1 |
| 18952444 | 10.1016/j.bmc.2008.10.022 | Molecular identity unknown | 1 |
Data from ChEMBL 36 via Core Engine