Compound Detail
CHEMBL216240
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Basic Information
| ChEMBL ID | CHEMBL216240 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPMWKVFVQULRSZ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
473.0
MW (Da)
4.41
ALogP
8
HBA
3
HBD
103.3
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| T-cell CHEMBL614309 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| WiDr CHEMBL614647 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1655.5 | ng.hr.mL-1 | Mus musculus |
| Cmax | 2500.0 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck | IC50 | = | 0.7 | nM | 9.15 | Inhibition of human Lck in presence of ATP | 17154512 |
| T-cell | IC50 | = | 4.0 | nM | 8.4 | Inhibition of anti CD3/anti CD28-induced T cell proliferation | 17154512 |
| MDA-MB-231 | IC50 | = | 9.0 | nM | 8.05 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs | 15615512 |
| PC-3 | IC50 | = | 11.0 | nM | 7.96 | Antiproliferative activity against human PC3 cells after 72 hrs | 15615512 |
| WiDr | IC50 | = | 41.0 | nM | 7.39 | Antiproliferative activity against human WiDr cells after 72 hrs | 15615512 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15615512 | 10.1021/jm049486a | Mus musculus | 3 |
| 17154512 | 10.1021/jm060727j | T-cell | 1 |
| 17154512 | 10.1021/jm060727j | Tyrosine-protein kinase Lck | 1 |
| 15615512 | 10.1021/jm049486a | K562 | 1 |
| 15615512 | 10.1021/jm049486a | PC-3 | 1 |
| 15615512 | 10.1021/jm049486a | MDA-MB-231 | 1 |
| 15615512 | 10.1021/jm049486a | WiDr | 1 |
Data from ChEMBL 36 via Core Engine