Compound Detail
CHEMBL2407519
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Basic Information
| ChEMBL ID | CHEMBL2407519 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDNHJKLSBCGGCT-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
410.6
MW (Da)
3.58
ALogP
5
HBA
2
HBD
64.7
PSA (Ų)
0.41
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.01 | 5.01 | 9800.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.34 | 4.34 | 46000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 1500.0 | nM | 5.82 | Cytotoxicity against human HL60 cells after 72 hrs by MTT assay | 23770449 |
| MDA-MB-231 | IC50 | = | 6100.0 | nM | 5.21 | Cytotoxicity against human MDA-MB-231 cells after 72 hrs by sulforhodamine B ass... | 23770449 |
| A549 | IC50 | = | 9800.0 | nM | 5.01 | Cytotoxicity against human A549 cells after 72 hrs by sulforhodamine B assay | 23770449 |
| ADMET | IC50 | = | 46000.0 | nM | 4.34 | Cytotoxicity against human GES-1 cells after 72 hrs by sulforhodamine B assay | 23770449 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23770449 | 10.1016/j.ejmech.2013.05.002 | ADMET | 2 |
| 23770449 | 10.1016/j.ejmech.2013.05.002 | Fibroblast growth factor receptor 1 | 1 |
| 23770449 | 10.1016/j.ejmech.2013.05.002 | Platelet-derived growth factor receptor beta | 1 |
| 23770449 | 10.1016/j.ejmech.2013.05.002 | Platelet-derived growth factor receptor alpha | 1 |
| 23770449 | 10.1016/j.ejmech.2013.05.002 | Vascular endothelial growth factor receptor 2 | 1 |
| 23770449 | 10.1016/j.ejmech.2013.05.002 | DNA | 1 |
| 23770449 | 10.1016/j.ejmech.2013.05.002 | No relevant target | 1 |
| 23770449 | 10.1016/j.ejmech.2013.05.002 | A549 | 1 |
| 23770449 | 10.1016/j.ejmech.2013.05.002 | MDA-MB-231 | 1 |
| 23770449 | 10.1016/j.ejmech.2013.05.002 | HL-60 | 1 |
| 23770449 | 10.1016/j.ejmech.2013.05.002 | DNA topoisomerase 2-alpha | 1 |
Data from ChEMBL 36 via Core Engine