Compound Detail
CHEMBL225060
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Basic Information
| ChEMBL ID | CHEMBL225060 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LMMVFHAFEXMOLU-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
318.3
MW (Da)
2.04
ALogP
5
HBA
0
HBD
74.7
PSA (Ų)
0.31
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-HSB-2 CHEMBL614541 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| KB CHEMBL398 | IC50 | 5.76 | 5.76 | 1750.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.49 | 5.49 | 3250.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.36 | 5.36 | 4390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-HSB-2 | IC50 | = | 500.0 | nM | 6.3 | Growth inhibition of human CCRF-HSB-2 cells by MTT assay | 17049252 |
| KB | IC50 | = | 1750.0 | nM | 5.76 | Growth inhibition of human KB cells by MTT assay | 17049252 |
| HCT-116 | IC50 | = | 3250.0 | nM | 5.49 | Growth inhibition of human HCT116 cells by MTT assay | 17049252 |
| NCI-H460 | IC50 | = | 4390.0 | nM | 5.36 | Growth inhibition of human NCI-H460 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 | CCRF-HSB-2 | 1 |
| 17049252 | 10.1016/j.bmc.2006.09.063 | KB | 1 |
| 17049252 | 10.1016/j.bmc.2006.09.063 | HCT-116 | 1 |
| 17049252 | 10.1016/j.bmc.2006.09.063 | A-431 | 1 |
Data from ChEMBL 36 via Core Engine