Compound Detail
CHEMBL331997
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Basic Information
| ChEMBL ID | CHEMBL331997 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CWTRIHXSRDUMGU-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
484.5
MW (Da)
7.06
ALogP
3
HBA
0
HBD
21.7
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LNCaP CHEMBL612518 | IC50 | 5.3 | 5.3 | 5000.0 | 2 |
| Jurkat CHEMBL397 | IC50 | 5.02 | 5.01 | 9600.0 | 2 |
| MDA-MB-361 CHEMBL614129 | IC50 | 4.89 | 4.705 | 13000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LNCaP | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of cellular proliferation in LNCaP (prostate). | 15203145 |
| LNCaP | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of calcium influx in LNCaP (prostate). | 15203145 |
| Jurkat | IC50 | = | 9600.0 | nM | 5.02 | Inhibition of cellular proliferation in jurkat (T cells). | 15203145 |
| Jurkat | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of calcium influx in jurkat (T cells). | 15203145 |
| MDA-MB-361 | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of cellular proliferation in MDA-361 (breast) tumor cells. | 15203145 |
| MDA-MB-361 | IC50 | = | 30000.0 | nM | 4.52 | 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