Compound Detail
CHEMBL4447270
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CN(C)c1cncc(NC(=O)[C@@H]2CCCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)n1
Basic Information
| ChEMBL ID | CHEMBL4447270 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQHWJSZECVLRTL-SJORKVTESA-N |
2
Targets
3
Activities
1
Assay Types
7
PK Parameters
7
Publications
0
Known Names
Molecular Properties
447.5
MW (Da)
1.02
ALogP
8
HBA
3
HBD
131.0
PSA (Ų)
0.29
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.1 | 8.45 | 0.8 | 2 |
| Peptide deformylase CHEMBL2010635 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 685.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 169.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 73.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 118.43 | nM | Rattus norvegicus |
| F | 15.0 | % | Rattus norvegicus |
| T1/2 | 7.0 | hr | Rattus norvegicus |
| T1/2 | 10.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.79 | nM | 9.1 | Inhibition of Streptococcus pneumoniae PDF by fluorescence detection assay | 31160176 |
| Peptide deformylase | IC50 | = | 5.0 | nM | 8.3 | Inhibition of Staphylococcus aureus PDF by fluorescence detection assay | 31160176 |
| Unchecked | IC50 | = | 16.0 | nM | 7.8 | Inhibition of Haemophilus influenzae PDF by fluorescence detection assay | 31160176 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31160176 | 10.1016/j.bmcl.2019.05.028 | ADMET | 8 |
| 31160176 | 10.1016/j.bmcl.2019.05.028 | Unchecked | 2 |
| 31160176 | 10.1016/j.bmcl.2019.05.028 | No relevant target | 2 |
| 31160176 | 10.1016/j.bmcl.2019.05.028 | Peptide deformylase | 1 |
| 31160176 | 10.1016/j.bmcl.2019.05.028 | Staphylococcus aureus | 1 |
| 31160176 | 10.1016/j.bmcl.2019.05.028 | Haemophilus influenzae | 1 |
| 31160176 | 10.1016/j.bmcl.2019.05.028 | Streptococcus pneumoniae | 1 |
Data from ChEMBL 36 via Core Engine