Compound Detail
CHEMBL423297
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Basic Information
| ChEMBL ID | CHEMBL423297 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQVSBXOGFNAFLR-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
467.5
MW (Da)
0.30
ALogP
10
HBA
6
HBD
211.1
PSA (Ų)
0.22
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.77
Ki 1 meas. best 4.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Dihydrofolate reductase CHEMBL4564 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.17 | 4.17 | 68000.0 | 1 |
| L1210 ( R81) CHEMBL614710 | IC50 | 4.09 | 4.09 | 81000.0 | 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 growth of L1210 cell line | 3385730 |
| Dihydrofolate reductase | IC50 | = | 28.0 | nM | 7.55 | Inhibition of dihydrofolate reductase (DHFR) from murine leukemia cells | 3385730 |
| Unchecked | Ki | = | 68000.0 | nM | 4.17 | Inhibition of FPGS from mouse liver in the presence of folic acid | 3385730 |
| L1210 ( R81) | IC50 | = | 81000.0 | nM | 4.09 | Inhibitory concentration against growth of L1210/R81 cell line | 3385730 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3385730 | 10.1021/jm00402a013 | Dihydrofolate reductase | 1 |
| 3385730 | 10.1021/jm00402a013 | Unchecked | 1 |
| 3385730 | 10.1021/jm00402a013 | L1210 | 1 |
| 3385730 | 10.1021/jm00402a013 | L1210 ( R81) | 1 |
Data from ChEMBL 36 via Core Engine