Compound Detail
CHEMBL2407517
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Basic Information
| ChEMBL ID | CHEMBL2407517 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UCCNPKCKOIQIAD-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
354.4
MW (Da)
2.02
ALogP
5
HBA
2
HBD
64.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.61 | 4.61 | 24300.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.5 | 4.5 | 31400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 17000.0 | nM | 4.77 | Cytotoxicity against human HL60 cells after 72 hrs by MTT assay | 23770449 |
| MDA-MB-231 | IC50 | = | 24300.0 | nM | 4.61 | Cytotoxicity against human MDA-MB-231 cells after 72 hrs by sulforhodamine B ass... | 23770449 |
| A549 | IC50 | = | 31400.0 | nM | 4.5 | Cytotoxicity against human A549 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