Compound Detail
CHEMBL3261440
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Basic Information
| ChEMBL ID | CHEMBL3261440 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JGFYIQZSSZTKFQ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3304325 |
| Active Moiety | CHEMBL3304325 |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
347.4
MW (Da)
3.40
ALogP
4
HBA
4
HBD
108.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 4.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NTERA-2-cl-D1 CHEMBL614206 | EC50 | 4.8 | 4.8 | 16000.0 | 1 |
| HepG2 CHEMBL395 | EC50 | 4.75 | 4.75 | 18000.0 | 1 |
| THP-1 CHEMBL614245 | EC50 | 4.7 | 4.7 | 20000.0 | 1 |
| BJ CHEMBL614358 | EC50 | 4.51 | 4.51 | 31000.0 | 1 |
| ASPC1 CHEMBL612588 | EC50 | 4.28 | 4.28 | 52000.0 | 1 |
| BXPC-3 CHEMBL614530 | EC50 | 4.28 | 4.28 | 53000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NTERA-2-cl-D1 | EC50 | = | 16000.0 | nM | 4.8 | Proapoptotic activity in human NT2/D1 cells by annexin V-FITC/propidium iodide s... | - |
| HepG2 | EC50 | = | 18000.0 | nM | 4.75 | Induction of apoptosis in human HepG2 cells incubated for 24 hrs by Annexin V-FI... | - |
| THP-1 | EC50 | = | 20000.0 | nM | 4.7 | Induction of apoptosis in human THP1 cells incubated for 24 hrs by Annexin V-FIT... | - |
| BJ | EC50 | = | 31000.0 | nM | 4.51 | Proapoptotic activity in human BJ cells by annexin V-FITC/propidium iodide stain... | - |
| BXPC-3 | EC50 | = | 53000.0 | nM | 4.28 | Proapoptotic activity in human BxPC3 cells by annexin V-FITC/propidium iodide st... | - |
| ASPC1 | EC50 | = | 52000.0 | nM | 4.28 | Proapoptotic activity in human AsPC1 cells by annexin V-FITC/propidium iodide st... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C4MD00286E | THP-1 | 4 |
| - | 10.1039/C4MD00286E | HepG2 | 2 |
| 24755428 | 10.1016/j.bmcl.2014.03.094 | Staphylococcus aureus | 1 |
| 24755428 | 10.1016/j.bmcl.2014.03.094 | Streptococcus mutans | 1 |
| 24755428 | 10.1016/j.bmcl.2014.03.094 | Pseudomonas aeruginosa | 1 |
| - | 10.1039/C6MD00163G | BJ | 1 |
| - | 10.1039/C6MD00163G | BXPC-3 | 1 |
| - | 10.1039/C6MD00163G | ASPC1 | 1 |
| - | 10.1039/C6MD00163G | NTERA-2-cl-D1 | 1 |
Data from ChEMBL 36 via Core Engine