Compound Detail
CHEMBL214002
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Basic Information
| ChEMBL ID | CHEMBL214002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJFPFNLJMAFULO-BHGWPJFGSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
459.4
MW (Da)
4.30
ALogP
10
HBA
3
HBD
151.6
PSA (Ų)
0.24
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HEY CHEMBL613869 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| NIH3T3 CHEMBL614822 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HEY | IC50 | = | 7000.0 | nM | 5.16 | Cytotoxicity against human HEY cell line by MTT assay | 16854058 |
| MDA-MB-435 | IC50 | = | 8000.0 | nM | 5.1 | Cytotoxicity against human MDA-MB-435 cell line by MTT assay | 16854058 |
| NIH3T3 | IC50 | = | 13000.0 | nM | 4.89 | Cytotoxicity against mouse NIH3T3 cell line by MTT assay | 16854058 |
| MCF7 | IC50 | = | 19000.0 | nM | 4.72 | Cytotoxicity against human MCF7 cell line by MTT assay | 16854058 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16854058 | 10.1021/jm051296s | HEY | 2 |
| 16854058 | 10.1021/jm051296s | MCF7 | 2 |
| 16854058 | 10.1021/jm051296s | MDA-MB-435 | 2 |
| 16854058 | 10.1021/jm051296s | Integrin alpha-V/beta-3 | 1 |
| 16854058 | 10.1021/jm051296s | NCI-H1975 | 1 |
| 16854058 | 10.1021/jm051296s | NIH3T3 | 1 |
Data from ChEMBL 36 via Core Engine