Compound Detail
CHEMBL2312560
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Basic Information
| ChEMBL ID | CHEMBL2312560 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNZNZAJGDVEIIU-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
462.3
MW (Da)
4.53
ALogP
8
HBA
2
HBD
110.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.72 | 7.145 | 19.0 | 4 |
| Klebsiella pneumoniae CHEMBL350 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| D-beta-D-heptose 7-phosphate kinase CHEMBL2311239 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 19.0 | nM | 7.72 | Inhibition of Escherichia coli HldE-kinase preincubated for 30 mins prior to sub... | 23445125 |
| Unchecked | IC50 | = | 19.0 | nM | 7.72 | Inhibition of Escherichia coli O18:K1 C7 hldE-K expressed in Escherichia coli BL... | 23409840 |
| Unchecked | IC50 | = | 41.0 | nM | 7.39 | Inhibition of Serratia marcescens NEM017811 hldE-K expressed in Escherichia coli... | 23409840 |
| Klebsiella pneumoniae | IC50 | = | 100.0 | nM | 7.0 | Inhibition of Klebsiella pneumoniae ATCC 700603 hldE-K expressed in Escherichia ... | 23409840 |
| D-beta-D-heptose 7-phosphate kinase | IC50 | = | 230.0 | nM | 6.64 | Inhibition of Burkholderia cenocepacia HldA assessed as ATP depletion after 30 m... | 23256532 |
| Unchecked | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of Neisseria meningitidis 2C43 hldE-K expressed in Escherichia coli B... | 23409840 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23409840 | 10.1021/jm301499r | Escherichia coli | 4 |
| 23409840 | 10.1021/jm301499r | Unchecked | 4 |
| 23445125 | 10.1021/jm400097h | Escherichia coli | 3 |
| 23256532 | 10.1021/jm301483h | D-beta-D-heptose 7-phosphate kinase | 1 |
| 23445125 | 10.1021/jm400097h | Unchecked | 1 |
| 23409840 | 10.1021/jm301499r | Klebsiella pneumoniae | 1 |
Data from ChEMBL 36 via Core Engine