Compound Detail
CHEMBL49651
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Nc1nc(O)c2cc(CN(CC3CC3)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
Basic Information
| ChEMBL ID | CHEMBL49651 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDCZYGRQUFFFHE-FQEVSTJZSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
493.5
MW (Da)
2.38
ALogP
8
HBA
5
HBD
179.0
PSA (Ų)
0.27
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Enterococcus faecium CHEMBL357 | IC50 | 8.59 | 7.205 | 2.6 | 2 |
| Lacticaseibacillus casei CHEMBL613075 | IC50 | 8.09 | 8.09 | 8.1 | 1 |
| Dihydrofolate reductase CHEMBL2902 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| Thymidylate synthase CHEMBL5328 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| L1210 CHEMBL386 | IC50 | 4.09 | 4.09 | 82000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Enterococcus faecium | IC50 | = | 2.6 | nM | 8.59 | Inhibitory activity against Streptococcus faecium ATCC 8043 | 3091832 |
| Lacticaseibacillus casei | IC50 | = | 8.1 | nM | 8.09 | Inhibitory activity against Lactobacillus casei ATCC 7469 | 3091832 |
| Enterococcus faecium | IC50 | = | 1500.0 | nM | 5.82 | Inhibitory activity against Streptococcus faecium MTX-resistant | 3091832 |
| Dihydrofolate reductase | IC50 | = | 2300.0 | nM | 5.64 | Inhibitory activity against dihydrofolate reductase of Lactobacillus casei | 3091832 |
| Thymidylate synthase | IC50 | = | 12000.0 | nM | 4.92 | Inhibitory activity against thymidylate synthase of Lactobacillus casei | 3091832 |
| L1210 | IC50 | = | 82000.0 | nM | 4.09 | Inhibition of thymidylate synthesis in permeabilised cells | 3091832 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3091832 | 10.1021/jm00159a032 | L1210 | 3 |
| 3091832 | 10.1021/jm00159a032 | Enterococcus faecium | 2 |
| 3091832 | 10.1021/jm00159a032 | Lacticaseibacillus casei | 2 |
| 3091832 | 10.1021/jm00159a032 | Dihydrofolate reductase | 2 |
| 3091832 | 10.1021/jm00159a032 | Thymidylate synthase | 2 |
Data from ChEMBL 36 via Core Engine