Compound Detail
CHEMBL4448860
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N=C(N)Nc1cccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL4448860 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMGSNADWJKWFEJ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
530.5
MW (Da)
6.27
ALogP
6
HBA
4
HBD
135.8
PSA (Ų)
0.11
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
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 |
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 |
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 | Chymotrypsinogen A | 1 |
Data from ChEMBL 36 via Core Engine