Compound Detail
CHEMBL4213991
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Basic Information
| ChEMBL ID | CHEMBL4213991 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LNWNVNJNWSTQNI-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
401.3
MW (Da)
3.83
ALogP
2
HBA
3
HBD
65.1
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.97 | 4.97 | 10610.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 4700.0 | nM | 5.33 | Antiproliferative activity human MCF7 cells after 48 hrs by propidium iodide sta... | 29407956 |
| A549 | IC50 | = | 4800.0 | nM | 5.32 | Antiproliferative activity human A549 cells after 48 hrs by propidium iodide sta... | 29407956 |
| MIA PaCa-2 | IC50 | = | 5500.0 | nM | 5.26 | Antiproliferative activity human MIAPaCa2 cells after 48 hrs by propidium iodide... | 29407956 |
| PC-3 | IC50 | = | 5900.0 | nM | 5.23 | Antiproliferative activity human PC3 cells after 48 hrs by propidium iodide stai... | 29407956 |
| HT-29 | IC50 | = | 6500.0 | nM | 5.19 | Antiproliferative activity human HT-29 cells after 48 hrs by propidium iodide st... | 29407956 |
| Unchecked | IC50 | = | 10610.0 | nM | 4.97 | Inhibition of ROS generation in human PMN after 50 mins by luminol-based chemilu... | 29407956 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29407956 | 10.1016/j.ejmech.2018.01.042 | Unchecked | 7 |
| 29407956 | 10.1016/j.ejmech.2018.01.042 | No relevant target | 3 |
| 29407956 | 10.1016/j.ejmech.2018.01.042 | MCF7 | 1 |
| 29407956 | 10.1016/j.ejmech.2018.01.042 | A549 | 1 |
| 29407956 | 10.1016/j.ejmech.2018.01.042 | PC-3 | 1 |
| 29407956 | 10.1016/j.ejmech.2018.01.042 | MCF-10A | 1 |
| 29407956 | 10.1016/j.ejmech.2018.01.042 | MIA PaCa-2 | 1 |
| 29407956 | 10.1016/j.ejmech.2018.01.042 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine