Compound Detail
CHEMBL431359
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Basic Information
| ChEMBL ID | CHEMBL431359 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SEJWECNFKLVVFC-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
0.98
ALogP
9
HBA
5
HBD
207.3
PSA (Ų)
0.31
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.62
Ki 2 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 9.62 | 9.62 | 0.2 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Dihydrofolate reductase CHEMBL4564 | Ki | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 0.24 | nM | 9.62 | Concentration inhibiting L1210 cell growth in culture | 2296020 |
| Dihydrofolate reductase | IC50 | = | 40.0 | nM | 7.4 | Inhibitory activity towards dihydrofolate reductase derived from human manca leu... | 2296020 |
| Dihydrofolate reductase | Ki | = | 3000.0 | nM | 5.52 | Binding affinity towards Dihydrofolate reductase derived from L1210 cells using ... | 2296020 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2296020 | 10.1021/jm00163a035 | Dihydrofolate reductase | 3 |
| 2296020 | 10.1021/jm00163a035 | L1210 | 1 |
| 2296020 | 10.1021/jm00163a035 | Thymidylate synthase | 1 |
| 2296020 | 10.1021/jm00163a035 | Trifunctional purine biosynthetic protein adenosine-3 | 1 |
| 2296020 | 10.1021/jm00163a035 | Bifunctional purine biosynthesis protein ATIC | 1 |
Data from ChEMBL 36 via Core Engine