Compound Detail
CHEMBL18925
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Basic Information
| ChEMBL ID | CHEMBL18925 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SGJMILOGOMOIPG-UHFFFAOYSA-N |
7
Targets
7
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
458.4
MW (Da)
0.38
ALogP
10
HBA
6
HBD
219.3
PSA (Ų)
0.26
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.46
EC50 2 meas. best 9.0
Ki 2 meas. best 10.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Escherichia coli CHEMBL354 | Ki | 10.52 | 10.52 | 0.0 | 1 |
| Lacticaseibacillus casei CHEMBL613075 | Ki | 10.22 | 10.22 | 0.1 | 1 |
| L1210 CHEMBL386 | EC50 | 9.0 | 9.0 | 1.0 | 1 |
| HuTu80 CHEMBL614582 | EC50 | 8.64 | 8.64 | 2.3 | 1 |
| Dihydrofolate reductase CHEMBL2902 | IC50 | 8.46 | 8.46 | 3.5 | 1 |
| Dihydrofolate reductase CHEMBL1809 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Escherichia coli | Ki | = | 0.03 | nM | 10.52 | Inhibition constant (Ki) was determined in Escherichia coli | 6410066 |
| Lacticaseibacillus casei | Ki | = | 0.06 | nM | 10.22 | Inhibition constant (Ki) was determined in Lactobacillus casei | 6410066 |
| L1210 | EC50 | = | 1.0 | nM | 9.0 | Inhibition of growth (cytotoxicity) of L1210 cell line in vitro | 6410066 |
| HuTu80 | EC50 | = | 2.3 | nM | 8.64 | Inhibition of growth (cytotoxicity) of HuTu 80 cell line in vitro | 6410066 |
| Dihydrofolate reductase | IC50 | = | 3.5 | nM | 8.46 | Inhibition of dihydrofolate reductase in Lactobacillus casei | 6410066 |
| Dihydrofolate reductase | IC50 | = | 5.0 | nM | 8.3 | Inhibition of dihydrofolate reductase in Escherichia coli | 6410066 |
| Dihydrofolate reductase | IC50 | = | 19.0 | nM | 7.72 | Inhibition of dihydrofolate reductase in HeLa cells | 6410066 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6410066 | 10.1021/jm00362a019 | Dihydrofolate reductase | 4 |
| 6410066 | 10.1021/jm00362a019 | L1210 | 1 |
| 6410066 | 10.1021/jm00362a019 | HuTu80 | 1 |
| 6410066 | 10.1021/jm00362a019 | Escherichia coli | 1 |
| 6410066 | 10.1021/jm00362a019 | Lacticaseibacillus casei | 1 |
Data from ChEMBL 36 via Core Engine