Compound Detail
CHEMBL1160181
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C#CN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL1160181 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVHACGQTVJQBQW-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
979.9
MW (Da)
-1.04
ALogP
16
HBA
13
HBD
444.6
PSA (Ų)
0.03
QED
3
Ro5 Violations
29
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lacticaseibacillus casei CHEMBL613075 | IC50 | 9.46 | 9.46 | 0.3 | 1 |
| L1210 CHEMBL386 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Thymidylate synthase CHEMBL1952 | IC50 | 8.2 | 8.2 | 6.3 | 1 |
| Thymidylate synthase CHEMBL5328 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
| Dihydrofolate reductase CHEMBL2902 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lacticaseibacillus casei | IC50 | = | 0.35 | nM | 9.46 | Inhibitory activity against Lactobacillus casei ATCC 7469 | 3091832 |
| L1210 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of thymidylate synthesis in permeabilised cells | 3091832 |
| Thymidylate synthase | IC50 | = | 6.3 | nM | 8.2 | Inhibitory activity against thymidylate synthase of Streptococcus faecium | 3091832 |
| Thymidylate synthase | IC50 | = | 13.0 | nM | 7.89 | Inhibitory activity against thymidylate synthase of Lactobacillus casei | 3091832 |
| Dihydrofolate reductase | IC50 | = | 290.0 | nM | 6.54 | Inhibitory activity against dihydrofolate reductase of Streptococcus faecium | 3091832 |
| Dihydrofolate reductase | IC50 | = | 2900.0 | nM | 5.54 | Inhibitory activity against dihydrofolate reductase of Lactobacillus casei | 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