Compound Detail
CHEMBL4551942
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Basic Information
| ChEMBL ID | CHEMBL4551942 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMEDJYBNXCKLGB-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
488.5
MW (Da)
6.54
ALogP
6
HBA
2
HBD
99.9
PSA (Ų)
0.20
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.62
IC50 1 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent Clp protease proteolytic subunit CHEMBL3341578 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| HepG2 CHEMBL395 | EC50 | 4.62 | 4.62 | 23800.0 | 1 |
| A549 CHEMBL392 | EC50 | 4.56 | 4.56 | 27500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent Clp protease proteolytic subunit | IC50 | = | 500.0 | nM | 6.3 | Inhibition of Escherichia coli C-terminal His6-tagged ClpP expressed Escherichia... | 30571121 |
| HepG2 | EC50 | = | 23800.0 | nM | 4.62 | Cytotoxicity against human HepG2 cells after 48 hrs by CellTiter-Glo assay | 30571121 |
| A549 | EC50 | = | 27500.0 | nM | 4.56 | Cytotoxicity against human A549 cells after 48 hrs by CellTiter-Glo assay | 30571121 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30571121 | 10.1021/acs.jmedchem.8b01466 | Escherichia coli | 4 |
| 30571121 | 10.1021/acs.jmedchem.8b01466 | ATP-dependent Clp protease proteolytic subunit | 3 |
| 30571121 | 10.1021/acs.jmedchem.8b01466 | HeLa | 1 |
| 30571121 | 10.1021/acs.jmedchem.8b01466 | HepG2 | 1 |
| 30571121 | 10.1021/acs.jmedchem.8b01466 | A549 | 1 |
| 30571121 | 10.1021/acs.jmedchem.8b01466 | Chymotrypsinogen A | 1 |
Data from ChEMBL 36 via Core Engine