Compound Detail
CHEMBL4575669
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O=C(NC(c1ccc(NC(=O)C(F)(F)F)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccc2c(c1)OCO2
Basic Information
| ChEMBL ID | CHEMBL4575669 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UZZAQZIEMXUGMZ-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
628.5
MW (Da)
7.19
ALogP
8
HBA
2
HBD
121.4
PSA (Ų)
0.18
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.38
IC50 1 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent Clp protease proteolytic subunit CHEMBL3341578 | IC50 | 5.09 | 5.09 | 8200.0 | 1 |
| A549 CHEMBL392 | EC50 | 4.38 | 4.38 | 41500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent Clp protease proteolytic subunit | IC50 | = | 8200.0 | nM | 5.09 | Inhibition of Escherichia coli C-terminal His6-tagged ClpP expressed Escherichia... | 30571121 |
| A549 | EC50 | = | 41500.0 | nM | 4.38 | 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 | 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 | Unchecked | 1 |
| 30571121 | 10.1021/acs.jmedchem.8b01466 | Chymotrypsinogen A | 1 |
Data from ChEMBL 36 via Core Engine