Compound Detail
CHEMBL3314588
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CO[C@H]1CN(c2nc(-c3cncc(NCCN4CCN(C)CC4)n3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
Basic Information
| ChEMBL ID | CHEMBL3314588 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OZKUQOZGHQRJHO-AEFFLSMTSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
12
Publications
0
Known Names
Molecular Properties
652.6
MW (Da)
2.92
ALogP
11
HBA
4
HBD
151.8
PSA (Ų)
0.26
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase subunit B CHEMBL1921666 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Toxin ParE CHEMBL3313836 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | - | - | Rattus norvegicus |
| Fu | 0.027 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase subunit B | IC50 | = | 1.2 | nM | 8.92 | Inhibition of ATPase activity of Staphylococcus aureus GyrB | 24959892 |
| Toxin ParE | IC50 | = | 35.0 | nM | 7.46 | Inhibition of ATPase activity of Escherichia coli ParE | 24959892 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24959892 | 10.1021/jm500462x | Escherichia coli | 2 |
| 24959892 | 10.1021/jm500462x | No relevant target | 2 |
| 24959892 | 10.1021/jm500462x | Staphylococcus aureus | 2 |
| 24959892 | 10.1021/jm500462x | Moraxella catarrhalis | 1 |
| 24959892 | 10.1021/jm500462x | Plasma | 1 |
| 24959892 | 10.1021/jm500462x | ADMET | 1 |
| 24959892 | 10.1021/jm500462x | Rattus norvegicus | 1 |
| 24959892 | 10.1021/jm500462x | DNA gyrase subunit B | 1 |
| 24959892 | 10.1021/jm500462x | Toxin ParE | 1 |
| 24959892 | 10.1021/jm500462x | Streptococcus pneumoniae | 1 |
| 24959892 | 10.1021/jm500462x | Streptococcus pyogenes | 1 |
| 24959892 | 10.1021/jm500462x | Haemophilus influenzae | 1 |
Data from ChEMBL 36 via Core Engine