Compound Detail
CHEMBL4574863
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Basic Information
| ChEMBL ID | CHEMBL4574863 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRWGIADUYLSRMK-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
496.5
MW (Da)
3.22
ALogP
8
HBA
2
HBD
91.1
PSA (Ų)
0.30
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase subunit A CHEMBL1858 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| DNA topoisomerase 4 subunit A CHEMBL1895 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 4.18 | 4.18 | 66000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase subunit A | IC50 | = | 40.0 | nM | 7.4 | Inhibition of Escherichia coli ATCC 25922 DNA gyrase A assessed as reduction in ... | 31276392 |
| DNA topoisomerase 4 subunit A | IC50 | = | 100.0 | nM | 7.0 | Inhibition of Escherichia coli ATCC 25922 DNA topoisomerase 4 subunit ParC asses... | 31276392 |
| HepG2 | IC50 | = | 25000.0 | nM | 4.6 | Cytotoxicity against human HepG2 cells after 48 hrs by Alamar blue staining-base... | 31276392 |
| HEK293 | IC50 | = | 66000.0 | nM | 4.18 | Cytotoxicity against human HEK293 cells after 48 hrs by Alamar blue staining-bas... | 31276392 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31276392 | 10.1021/acs.jmedchem.9b00394 | Staphylococcus aureus | 6 |
| 31276392 | 10.1021/acs.jmedchem.9b00394 | Enterococcus faecium | 6 |
| 31276392 | 10.1021/acs.jmedchem.9b00394 | Enterococcus faecalis | 6 |
| 31276392 | 10.1021/acs.jmedchem.9b00394 | Unchecked | 5 |
| 31276392 | 10.1021/acs.jmedchem.9b00394 | Escherichia coli | 3 |
| 31276392 | 10.1021/acs.jmedchem.9b00394 | DNA topoisomerase 4 subunit A | 2 |
| 31276392 | 10.1021/acs.jmedchem.9b00394 | DNA gyrase subunit A | 2 |
| 31276392 | 10.1021/acs.jmedchem.9b00394 | Haemophilus influenzae | 2 |
| 31276392 | 10.1021/acs.jmedchem.9b00394 | Pseudomonas aeruginosa | 1 |
| 31276392 | 10.1021/acs.jmedchem.9b00394 | Neisseria gonorrhoeae | 1 |
| 31276392 | 10.1021/acs.jmedchem.9b00394 | Klebsiella pneumoniae | 1 |
| 31276392 | 10.1021/acs.jmedchem.9b00394 | HepG2 | 1 |
| 31276392 | 10.1021/acs.jmedchem.9b00394 | HEK293 | 1 |
| 31276392 | 10.1021/acs.jmedchem.9b00394 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine