Compound Detail
CHEMBL4202872
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Basic Information
| ChEMBL ID | CHEMBL4202872 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQIHTTAYHNYOLJ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
407.5
MW (Da)
4.15
ALogP
8
HBA
1
HBD
71.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
| NCI-H23 CHEMBL614997 | IC50 | 4.42 | 4.42 | 37850.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.28 | 4.28 | 53130.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.25 | 4.25 | 56880.0 | 1 |
| Peritoneal macrophage CHEMBL5314331 | IC50 | 4.05 | 4.05 | 89540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 6500.0 | nM | 5.19 | Inhibition of NF-kappaB (unknown origin) expressed in human A431 cells using p-N... | 29138027 |
| NCI-H23 | IC50 | = | 37850.0 | nM | 4.42 | Cytotoxicity against human NCI-H23 cells assessed as reduction in cell viability... | 29138027 |
| HeLa | IC50 | = | 53130.0 | nM | 4.28 | Cytotoxicity against human HeLa cells assessed as reduction in cell viability af... | 29138027 |
| A549 | IC50 | = | 56880.0 | nM | 4.25 | Cytotoxicity against human A549 cells assessed as reduction in cell viability af... | 29138027 |
| Peritoneal macrophage | IC50 | = | 89540.0 | nM | 4.05 | 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 | 7 |
| 29138027 | 10.1016/j.bmcl.2017.10.060 | Unchecked | 3 |
| 29138027 | 10.1016/j.bmcl.2017.10.060 | A549 | 1 |
| 29138027 | 10.1016/j.bmcl.2017.10.060 | HeLa | 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