Compound Detail
CHEMBL457224
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COc1cc(/C=C/c2ccc(NC(=O)CCCCCNP(=O)(OC(C)C)OC(C)C)cc2)cc(OC)c1
Basic Information
| ChEMBL ID | CHEMBL457224 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WWXVOJGSXMYAHI-VAWYXSNFSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
532.6
MW (Da)
6.92
ALogP
6
HBA
2
HBD
95.1
PSA (Ų)
0.14
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.3 | 5.25 | 5060.0 | 2 |
| HeLa CHEMBL399 | IC50 | 5.19 | 5.19 | 6410.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.16 | 5.16 | 6890.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 5060.0 | nM | 5.3 | Antiproliferative activity against human CNE2 cells after 72 hrs by MTT assay | 18952444 |
| NON-PROTEIN TARGET | IC50 | = | 6370.0 | nM | 5.2 | Antiproliferative activity against human CNE1 cells after 72 hrs by MTT assay | 18952444 |
| HeLa | IC50 | = | 6410.0 | nM | 5.19 | Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay | 18952444 |
| K562 | IC50 | = | 6890.0 | nM | 5.16 | Antiproliferative activity against human K-562 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