Compound Detail
CHEMBL4541988
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Basic Information
| ChEMBL ID | CHEMBL4541988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCLUNRIHYLBNFH-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
467.5
MW (Da)
2.61
ALogP
8
HBA
2
HBD
94.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase subunit A CHEMBL2424506 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| DNA topoisomerase 4 subunit A CHEMBL4088 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| DNA topoisomerase 4 subunit A CHEMBL1895 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| DNA gyrase subunit A CHEMBL1858 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.26 | 4.26 | 55000.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 4.1 | 4.1 | 80000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase subunit A | IC50 | = | 20.0 | nM | 7.7 | Inhibition of Staphylococcus aureus ATCC 29213 DNA gyrase A assessed as reductio... | 31276392 |
| DNA topoisomerase 4 subunit A | IC50 | = | 50.0 | nM | 7.3 | Inhibition of Staphylococcus aureus ATCC 29213 DNA topoisomerase 4 subunit ParC ... | 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 |
| DNA gyrase subunit A | IC50 | = | 400.0 | nM | 6.4 | Inhibition of Escherichia coli ATCC 25922 DNA gyrase A assessed as reduction in ... | 31276392 |
| HepG2 | IC50 | = | 55000.0 | nM | 4.26 | Cytotoxicity against human HepG2 cells after 48 hrs by Alamar blue staining-base... | 31276392 |
| HEK293 | IC50 | = | 80000.0 | nM | 4.1 | 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 | 4 |
| 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 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine