Compound Detail
CHEMBL217563
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Basic Information
| ChEMBL ID | CHEMBL217563 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JIZWLTGEKASELT-FQEVSTJZSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
466.7
MW (Da)
6.84
ALogP
5
HBA
1
HBD
59.1
PSA (Ų)
0.30
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | EC50 | 6.21 | 6.21 | 620.0 | 1 |
| NCI-H460 CHEMBL396 | EC50 | 5.52 | 5.52 | 3000.0 | 1 |
| MDA-MB-231 CHEMBL400 | EC50 | 5.4 | 5.4 | 4000.0 | 1 |
| PC-3 CHEMBL390 | EC50 | 5.36 | 5.36 | 4400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | EC50 | = | 620.0 | nM | 6.21 | Inhibition of HCT116 cell proliferation (mean) | 17257837 |
| NCI-H460 | EC50 | = | 3000.0 | nM | 5.52 | Inhibition of NCI-H460 cell proliferation (mean) | 17257837 |
| MDA-MB-231 | EC50 | = | 4000.0 | nM | 5.4 | Inhibition of MDA-MB-231 cell proliferation (mean of two experiments) | 17257837 |
| PC-3 | EC50 | = | 4400.0 | nM | 5.36 | Inhibition of PC-3 cell proliferation (mean) | 17257837 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17257837 | 10.1016/j.bmcl.2006.12.117 | PC-3 | 1 |
| 17257837 | 10.1016/j.bmcl.2006.12.117 | HCT-116 | 1 |
| 17257837 | 10.1016/j.bmcl.2006.12.117 | NCI-H460 | 1 |
| 17257837 | 10.1016/j.bmcl.2006.12.117 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine