Compound Detail
CHEMBL4483086
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Basic Information
| ChEMBL ID | CHEMBL4483086 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMGKJSSPDGSNLN-CMDGGOBGSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
282.3
MW (Da)
3.07
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein disulfide-isomerase CHEMBL5422 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 4.78 | 4.78 | 16500.0 | 1 |
| HFF-1 CHEMBL4296427 | IC50 | 4.76 | 4.76 | 17400.0 | 1 |
| A 172 CHEMBL614512 | IC50 | 4.71 | 4.71 | 19500.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.64 | 4.64 | 22700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein disulfide-isomerase | IC50 | = | 120.0 | nM | 6.92 | Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherich... | 30759340 |
| U-87 MG | IC50 | = | 16500.0 | nM | 4.78 | Cytotoxicity against human U87MG cells assessed as inhibition of cell growth mea... | 30759340 |
| HFF-1 | IC50 | = | 17400.0 | nM | 4.76 | Cytotoxicity against HFF1 cells assessed as inhibition of cell growth measured a... | 30759340 |
| A 172 | IC50 | = | 19500.0 | nM | 4.71 | Cytotoxicity against human A172 cells assessed as inhibition of cell growth meas... | 30759340 |
| Unchecked | IC50 | = | 22700.0 | nM | 4.64 | Cytotoxicity against human NU04 cells assessed as inhibition of cell growth meas... | 30759340 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30759340 | 10.1021/acs.jmedchem.8b01951 | U-87 MG | 59 |
| 30759340 | 10.1021/acs.jmedchem.8b01951 | Protein disulfide-isomerase | 10 |
| 30759340 | 10.1021/acs.jmedchem.8b01951 | A 172 | 5 |
| 30759340 | 10.1021/acs.jmedchem.8b01951 | Eukaryotic translation initiation factor 2 subunit 1 | 2 |
| 30759340 | 10.1021/acs.jmedchem.8b01951 | Unchecked | 2 |
| 30759340 | 10.1021/acs.jmedchem.8b01951 | HFF-1 | 1 |
| 30759340 | 10.1021/acs.jmedchem.8b01951 | Focal adhesion kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine