Compound Detail
CHEMBL4549411
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O=C(NC(c1c[nH]c2ccc(Cl)cc12)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4549411 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NQTYROMKEALWQK-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
547.0
MW (Da)
8.10
ALogP
5
HBA
2
HBD
89.7
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.23
IC50 1 meas.
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | EC50 | = | 5900.0 | nM | 5.23 | Cytotoxicity against human A549 cells after 48 hrs by CellTiter-Glo assay | 30571121 |
| HepG2 | EC50 | = | 10500.0 | nM | 4.98 | Cytotoxicity against human HepG2 cells after 48 hrs by CellTiter-Glo assay | 30571121 |
| HeLa | EC50 | = | 19900.0 | nM | 4.7 | 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 | 2 |
| 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