Compound Detail
CHEMBL171757
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CCCCCCCCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL171757 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMHRENKQRXMRLD-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
552.6
MW (Da)
3.00
ALogP
10
HBA
5
HBD
210.5
PSA (Ų)
0.16
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.92
Ki 1 meas. best 7.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL2902 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Lacticaseibacillus casei CHEMBL613075 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Dihydrofolate reductase CHEMBL4564 | Ki | 7.76 | 7.76 | 17.5 | 1 |
| L1210 CHEMBL386 | IC50 | 6.66 | 6.66 | 217.0 | 1 |
| Enterococcus faecium CHEMBL357 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 12.0 | nM | 7.92 | In vitro inhibition of Dihydrofolate reductase activity against Lactobacillus ca... | 7108907 |
| Lacticaseibacillus casei | IC50 | = | 17.0 | nM | 7.77 | In vitro antibacterial activity against Lactobacillus casei (ATCC 7469) | 7108907 |
| Dihydrofolate reductase | Ki | = | 17.5 | nM | 7.76 | In vitro inhibitory activity against L1210 dihydrofolate reductase in rodent neo... | 7108907 |
| L1210 | IC50 | = | 217.0 | nM | 6.66 | In vitro inhibition of L1210 cell growth in rodent neoplastic cells | 7108907 |
| Enterococcus faecium | IC50 | = | 410.0 | nM | 6.39 | In vitro antibacterial activity against Streptococcus faecium (ATCC 8043) | 7108907 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7108907 | 10.1021/jm00349a024 | Mus musculus | 8 |
| 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 | Unchecked | 1 |
| 7108907 | 10.1021/jm00349a024 | Ehrlich | 1 |
| 7108907 | 10.1021/jm00349a024 | Thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine