Compound Detail
CHEMBL2414249
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Basic Information
| ChEMBL ID | CHEMBL2414249 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ULZMUEKWXYYLFC-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
497.7
MW (Da)
7.64
ALogP
4
HBA
0
HBD
58.6
PSA (Ų)
0.09
QED
1
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 4.36 | 4.36 | 43700.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.24 | 4.24 | 57600.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.24 | 4.24 | 57600.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.21 | 4.21 | 62200.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.21 | 4.21 | 62100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 43700.0 | nM | 4.36 | Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay | 23792315 |
| MCF7 | IC50 | = | 57600.0 | nM | 4.24 | Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay | 23792315 |
| A549 | IC50 | = | 57600.0 | nM | 4.24 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 23792315 |
| HeLa | IC50 | = | 62100.0 | nM | 4.21 | Cytotoxicity against human HeLa cells after 72 hrs by MTT assay | 23792315 |
| CCRF-CEM | IC50 | = | 62200.0 | nM | 4.21 | Cytotoxicity against human CCRF-CEM cells after 72 hrs by MTT assay | 23792315 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23792315 | 10.1016/j.ejmech.2013.05.033 | Unchecked | 1 |
| 23792315 | 10.1016/j.ejmech.2013.05.033 | Acanthamoeba lugdunensis | 1 |
| 23792315 | 10.1016/j.ejmech.2013.05.033 | Candida albicans | 1 |
| 23792315 | 10.1016/j.ejmech.2013.05.033 | HUVEC | 1 |
| 23792315 | 10.1016/j.ejmech.2013.05.033 | MDA-MB-231 | 1 |
| 23792315 | 10.1016/j.ejmech.2013.05.033 | MCF7 | 1 |
| 23792315 | 10.1016/j.ejmech.2013.05.033 | A549 | 1 |
| 23792315 | 10.1016/j.ejmech.2013.05.033 | HeLa | 1 |
| 23792315 | 10.1016/j.ejmech.2013.05.033 | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine