Compound Detail
CHEMBL385698
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Basic Information
| ChEMBL ID | CHEMBL385698 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HLEQFFPIXAPVEP-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
403.9
MW (Da)
3.90
ALogP
7
HBA
4
HBD
99.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 8.51 | 8.51 | 3.1 | 1 |
| WiDr CHEMBL614647 | IC50 | 8.1 | 8.1 | 7.9 | 1 |
| PC-3 CHEMBL390 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| T-cell CHEMBL614309 | IC50 | 7.12 | 7.12 | 75.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2908.08 | ng.hr.mL-1 | Mus musculus |
| Cmax | 7000.0 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 3.1 | nM | 8.51 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs | 15615512 |
| WiDr | IC50 | = | 7.9 | nM | 8.1 | Antiproliferative activity against human WiDr cells after 72 hrs | 15615512 |
| PC-3 | IC50 | = | 13.0 | nM | 7.89 | Antiproliferative activity against human PC3 cells after 72 hrs | 15615512 |
| T-cell | IC50 | = | 75.0 | nM | 7.12 | Inhibition of anti CD3/anti CD28-induced T cell proliferation | 17154512 |
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 |
| 15615512 | 10.1021/jm049486a | Serum | 1 |
Data from ChEMBL 36 via Core Engine