Compound Detail
CHEMBL124631
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Basic Information
| ChEMBL ID | CHEMBL124631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGUQKUKRLMXLCM-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
438.4
MW (Da)
1.02
ALogP
8
HBA
5
HBD
194.4
PSA (Ų)
0.32
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 7.77 | 7.67 | 17.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| Dihydrofolate reductase CHEMBL2902 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| Thymidylate synthase CHEMBL5328 | IC50 | 4.04 | 4.04 | 92000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 17.0 | nM | 7.77 | Inhibitory concentration against the growth of L1210 murine leukemia cells in ti... | 4009615 |
| L1210 | IC50 | = | 27.0 | nM | 7.57 | Concentration required to inhibit the growth of L1210 cells. | 9022805 |
| NON-PROTEIN TARGET | IC50 | = | 37.0 | nM | 7.43 | Concentration required to inhibit the growth of chang liver cells. | 9022805 |
| Dihydrofolate reductase | IC50 | = | 43.0 | nM | 7.37 | In vitro inhibitory concentration against beef liver dihydrofolate reductase | 4009615 |
| Thymidylate synthase | IC50 | = | 92000.0 | nM | 4.04 | In vitro inhibitory concentration against Lactobacillus casei thymidylate synthe... | 4009615 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9022805 | 10.1021/jm950553y | Mus musculus | 24 |
| 4009615 | 10.1021/jm00145a012 | Folylpolyglutamate synthase, mitochondrial | 3 |
| 4009615 | 10.1021/jm00145a012 | Mus musculus | 2 |
| 4009615 | 10.1021/jm00145a012 | Dihydrofolate reductase | 1 |
| 4009615 | 10.1021/jm00145a012 | Thymidylate synthase | 1 |
| 4009615 | 10.1021/jm00145a012 | L1210 | 1 |
| 9022805 | 10.1021/jm950553y | L1210 | 1 |
| 9022805 | 10.1021/jm950553y | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine