Compound Detail
CHEMBL418165
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Basic Information
| ChEMBL ID | CHEMBL418165 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XERJQLWAFDLUGV-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
0.53
ALogP
10
HBA
5
HBD
199.3
PSA (Ų)
0.27
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL4564 | IC50 | 7.19 | 7.19 | 65.0 | 1 |
| Dihydrofolate reductase CHEMBL2575 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| L1210 CHEMBL386 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 65.0 | nM | 7.19 | Compound was tested for its ability to inhibit purified dihydrofolate reductase(... | 2871191 |
| Dihydrofolate reductase | IC50 | = | 130.0 | nM | 6.89 | Evaluated for the inhibition of chicken liver Dihydrofolate reductase by using s... | 7069726 |
| L1210 | IC50 | = | 400.0 | nM | 6.4 | Compound was tested for its ability to inhibit growth of L1210 mouse leukemia ce... | 2871191 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6811744 | 10.1021/jm00350a015 | Dihydrofolate reductase | 3 |
| 6402592 | 10.1021/jm00355a023 | Dihydrofolate reductase | 3 |
| 2871191 | 10.1021/jm00155a012 | Dihydrofolate reductase | 1 |
| 2871191 | 10.1021/jm00155a012 | Folylpolyglutamate synthase, mitochondrial | 1 |
| 2871191 | 10.1021/jm00155a012 | L1210 | 1 |
| 2871191 | 10.1021/jm00155a012 | L1210 ( R81) | 1 |
| 7069726 | 10.1021/jm00346a026 | Dihydrofolate reductase | 1 |
| 16854058 | 10.1021/jm051296s | HEY | 1 |
| 16854058 | 10.1021/jm051296s | MCF7 | 1 |
| 16854058 | 10.1021/jm051296s | MDA-MB-435 | 1 |
Data from ChEMBL 36 via Core Engine