Compound Detail
CHEMBL122842
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Basic Information
| ChEMBL ID | CHEMBL122842 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYJCOVAWVHXMSJ-PVCWFJFTSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
436.0
MW (Da)
6.16
ALogP
3
HBA
0
HBD
21.7
PSA (Ų)
0.40
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LNCaP CHEMBL612518 | IC50 | 5.4 | 5.4 | 4000.0 | 2 |
| Jurkat CHEMBL397 | IC50 | 5.22 | 5.19 | 6000.0 | 2 |
| MDA-MB-361 CHEMBL614129 | IC50 | 5.0 | 5.0 | 10000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LNCaP | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of cellular proliferation in LNCaP (prostate). | 15203145 |
| LNCaP | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of calcium influx in LNCaP (prostate). | 15203145 |
| Jurkat | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of cellular proliferation in jurkat (T cells). | 15203145 |
| Jurkat | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of calcium influx in jurkat (T cells). | 15203145 |
| MDA-MB-361 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of cellular proliferation in MDA-361 (breast) tumor cells. | 15203145 |
| MDA-MB-361 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of calcium influx in MDA-361 (breast) tumor cells. | 15203145 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15203145 | 10.1016/j.bmcl.2004.05.011 | Jurkat | 2 |
| 15203145 | 10.1016/j.bmcl.2004.05.011 | LNCaP | 2 |
| 15203145 | 10.1016/j.bmcl.2004.05.011 | MDA-MB-361 | 2 |
Data from ChEMBL 36 via Core Engine