Compound Detail
CHEMBL4212097
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Basic Information
| ChEMBL ID | CHEMBL4212097 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UHRZOGNKLDKBRU-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
424.9
MW (Da)
4.18
ALogP
7
HBA
0
HBD
59.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.09 | 5.09 | 8200.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.64 | 4.64 | 22760.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.56 | 4.56 | 27820.0 | 1 |
| NCI-H23 CHEMBL614997 | IC50 | 4.31 | 4.31 | 48600.0 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 4.09 | 4.09 | 81070.0 | 1 |
| Peritoneal macrophage CHEMBL5314331 | IC50 | 4.03 | 4.03 | 93580.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 8200.0 | nM | 5.09 | Inhibition of NF-kappaB (unknown origin) expressed in human A431 cells using p-N... | 29138027 |
| A549 | IC50 | = | 22760.0 | nM | 4.64 | Cytotoxicity against human A549 cells assessed as reduction in cell viability af... | 29138027 |
| HeLa | IC50 | = | 27820.0 | nM | 4.56 | Cytotoxicity against human HeLa cells assessed as reduction in cell viability af... | 29138027 |
| NCI-H23 | IC50 | = | 48600.0 | nM | 4.31 | Cytotoxicity against human NCI-H23 cells assessed as reduction in cell viability... | 29138027 |
| U-87 MG | IC50 | = | 81070.0 | nM | 4.09 | Cytotoxicity against human U87MG cells assessed as reduction in cell viability a... | 29138027 |
| Peritoneal macrophage | IC50 | = | 93580.0 | nM | 4.03 | Cytotoxicity against rat peritoneal macrophages assessed as reduction in cell vi... | 29138027 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29138027 | 10.1016/j.bmcl.2017.10.060 | NCI-H23 | 6 |
| 29138027 | 10.1016/j.bmcl.2017.10.060 | Unchecked | 3 |
| 29138027 | 10.1016/j.bmcl.2017.10.060 | HeLa | 1 |
| 29138027 | 10.1016/j.bmcl.2017.10.060 | A549 | 1 |
| 29138027 | 10.1016/j.bmcl.2017.10.060 | U-87 MG | 1 |
| 29138027 | 10.1016/j.bmcl.2017.10.060 | Peritoneal macrophage | 1 |
Data from ChEMBL 36 via Core Engine