Compound Detail
CHEMBL2092925
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C/C(=C\c1coc2nc(N)nc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL2092925 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RDIKKVMTSXCIPF-PLWJUESGSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
439.4
MW (Da)
2.00
ALogP
8
HBA
5
HBD
194.7
PSA (Ų)
0.35
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.96
EC50 1 meas. best 4.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1809 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| CCRF-CEM CHEMBL382 | EC50 | 4.47 | 4.47 | 34000.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 4.38 | 4.38 | 42000.0 | 1 |
| Dihydrofolate reductase CHEMBL2902 | IC50 | 4.08 | 4.08 | 84000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 11000.0 | nM | 4.96 | Inhibitory concentration against Escherichia coli Dihydrofolate reductase | 10956221 |
| CCRF-CEM | EC50 | = | 34000.0 | nM | 4.47 | Growth inhibition of CCRF-CEM human leukemia cells. | 10956221 |
| Dihydrofolate reductase | IC50 | = | 42000.0 | nM | 4.38 | Inhibitory concentration against recombinant human (rh) Dihydrofolate reductase | 10956221 |
| Dihydrofolate reductase | IC50 | = | 84000.0 | nM | 4.08 | Inhibitory concentration against Lactobacillus casei Dihydrofolate reductase | 10956221 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10956221 | 10.1021/jm000130i | Thymidylate synthase | 4 |
| 10956221 | 10.1021/jm000130i | Unchecked | 4 |
| 10956221 | 10.1021/jm000130i | Dihydrofolate reductase | 3 |
| 10956221 | 10.1021/jm000130i | Folylpolyglutamate synthase, mitochondrial | 2 |
| 10956221 | 10.1021/jm000130i | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 10956221 | 10.1021/jm000130i | CCRF-CEM | 1 |
| 10956221 | 10.1021/jm000130i | FaDu | 1 |
| 10956221 | 10.1021/jm000130i | A253 cell line | 1 |
Data from ChEMBL 36 via Core Engine