Compound Detail
CHEMBL4444802
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O=C(NC(c1ccc(N2CCNCC2)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4444802 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QSODOLAEJOXYRB-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
557.6
MW (Da)
6.37
ALogP
7
HBA
2
HBD
89.1
PSA (Ų)
0.22
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.4
IC50 1 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | EC50 | 6.4 | 6.4 | 400.0 | 1 |
| ATP-dependent Clp protease proteolytic subunit CHEMBL3341578 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| HepG2 CHEMBL395 | EC50 | 5.96 | 5.96 | 1100.0 | 1 |
| HeLa CHEMBL399 | EC50 | 5.07 | 5.07 | 8600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | EC50 | = | 400.0 | nM | 6.4 | Cytotoxicity against human A549 cells after 48 hrs by CellTiter-Glo assay | 30571121 |
| ATP-dependent Clp protease proteolytic subunit | IC50 | = | 600.0 | nM | 6.22 | Inhibition of Escherichia coli C-terminal His6-tagged ClpP expressed Escherichia... | 30571121 |
| HepG2 | EC50 | = | 1100.0 | nM | 5.96 | Cytotoxicity against human HepG2 cells after 48 hrs by CellTiter-Glo assay | 30571121 |
| HeLa | EC50 | = | 8600.0 | nM | 5.07 | Cytotoxicity against human HeLa 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 | Chymotrypsinogen A | 1 |
| 30571121 | 10.1021/acs.jmedchem.8b01466 | Escherichia coli | 1 |
Data from ChEMBL 36 via Core Engine