Compound Detail
CHEMBL166915
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C#CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL166915 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMNLACQTNWJVHI-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
478.5
MW (Da)
0.27
ALogP
10
HBA
5
HBD
210.5
PSA (Ų)
0.25
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.85
Ki 1 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL4564 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| L1210 CHEMBL386 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Dihydrofolate reductase CHEMBL2902 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Lacticaseibacillus casei CHEMBL613075 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Enterococcus faecium CHEMBL357 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| Thymidylate synthase CHEMBL5328 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 0.5 | nM | 9.3 | In vitro inhibitory activity against L1210 dihydrofolate reductase in rodent neo... | 7108907 |
| L1210 | IC50 | = | 1.4 | nM | 8.85 | In vitro inhibition of L1210 cell growth in rodent neoplastic cells | 7108907 |
| Dihydrofolate reductase | IC50 | = | 10.0 | nM | 8.0 | In vitro inhibition of Dihydrofolate reductase activity against Lactobacillus ca... | 7108907 |
| Lacticaseibacillus casei | IC50 | = | 14.0 | nM | 7.85 | In vitro antibacterial activity against Lactobacillus casei (ATCC 7469) | 7108907 |
| Enterococcus faecium | IC50 | = | 210.0 | nM | 6.68 | In vitro antibacterial activity against Streptococcus faecium (ATCC 8043) | 7108907 |
| Thymidylate synthase | IC50 | = | 20000.0 | nM | 4.7 | In vitro inhibition of activity against Lactobacillus casei enzyme thymidylate s... | 7108907 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7108907 | 10.1021/jm00349a024 | Mus musculus | 7 |
| 7108907 | 10.1021/jm00349a024 | Unchecked | 7 |
| 7108907 | 10.1021/jm00349a024 | L1210 | 6 |
| 7108907 | 10.1021/jm00349a024 | Dihydrofolate reductase | 2 |
| 7108907 | 10.1021/jm00349a024 | Enterococcus faecium | 2 |
| 7108907 | 10.1021/jm00349a024 | Lacticaseibacillus casei | 2 |
| 7108907 | 10.1021/jm00349a024 | Ehrlich | 1 |
| 7108907 | 10.1021/jm00349a024 | Thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine