Compound Detail
CHEMBL225616
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Basic Information
| ChEMBL ID | CHEMBL225616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLFZQQMKTBSOOK-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
301.4
MW (Da)
3.41
ALogP
4
HBA
0
HBD
47.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-HSB-2 CHEMBL614541 | IC50 | 5.83 | 5.83 | 1490.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.78 | 5.78 | 1680.0 | 1 |
| KB CHEMBL398 | IC50 | 5.73 | 5.73 | 1860.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.68 | 5.68 | 2080.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 5.61 | 5.61 | 2450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-HSB-2 | IC50 | = | 1490.0 | nM | 5.83 | Growth inhibition of human CCRF-HSB-2 cells by MTT assay | 17049252 |
| HCT-116 | IC50 | = | 1680.0 | nM | 5.78 | Growth inhibition of human HCT116 cells by MTT assay | 17049252 |
| KB | IC50 | = | 1860.0 | nM | 5.73 | Growth inhibition of human KB cells by MTT assay | 17049252 |
| NCI-H460 | IC50 | = | 2080.0 | nM | 5.68 | Growth inhibition of human NCI-H460 cells by MTT assay | 17049252 |
| A-431 | IC50 | = | 2450.0 | nM | 5.61 | Growth inhibition of human A431 cells by MTT assay | 17049252 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17049252 | 10.1016/j.bmc.2006.09.063 | NCI-H460 | 1 |
| 17049252 | 10.1016/j.bmc.2006.09.063 | HCT-116 | 1 |
| 17049252 | 10.1016/j.bmc.2006.09.063 | A-431 | 1 |
| 17049252 | 10.1016/j.bmc.2006.09.063 | CCRF-HSB-2 | 1 |
| 17049252 | 10.1016/j.bmc.2006.09.063 | KB | 1 |
| 18055068 | 10.1016/j.ejmech.2007.10.011 | Protein kinase C (PKC) | 1 |
| 18055068 | 10.1016/j.ejmech.2007.10.011 | KB | 1 |
Data from ChEMBL 36 via Core Engine