Compound Detail
CHEMBL4752810
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Basic Information
| ChEMBL ID | CHEMBL4752810 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADTNNAQOIVHYIK-HNNXBMFYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
351.4
MW (Da)
2.30
ALogP
6
HBA
2
HBD
84.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| UDP-3-O-acyl-N-acetylglucosamine deacetylase CHEMBL3855 | IC50 | 8.39 | 8.39 | 4.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| UDP-3-O-acyl-N-acetylglucosamine deacetylase | IC50 | = | 4.03 | nM | 8.39 | Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in ... | 33210531 |
| Unchecked | IC50 | = | 31.0 | nM | 7.51 | Inhibition of Escherichia coli LpxC using DP-3-0-(R-3-hydroxymyristoy1)-N-acetyl... | 33385955 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33210531 | 10.1021/acs.jmedchem.0c01215 | Pseudomonas aeruginosa | 3 |
| 33385955 | 10.1016/j.bmc.2020.115964 | ADMET | 2 |
| 33210531 | 10.1021/acs.jmedchem.0c01215 | Klebsiella pneumoniae | 1 |
| 33210531 | 10.1021/acs.jmedchem.0c01215 | Escherichia coli | 1 |
| 33210531 | 10.1021/acs.jmedchem.0c01215 | UDP-3-O-acyl-N-acetylglucosamine deacetylase | 1 |
| 33385955 | 10.1016/j.bmc.2020.115964 | Unchecked | 1 |
| 33385955 | 10.1016/j.bmc.2020.115964 | Escherichia coli | 1 |
| 33385955 | 10.1016/j.bmc.2020.115964 | Klebsiella pneumoniae | 1 |
Data from ChEMBL 36 via Core Engine