Compound Detail
CHEMBL35921
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL35921 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DMZXWJBUCKJAOR-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
424.5
MW (Da)
0.72
ALogP
9
HBA
6
HBD
195.2
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.8
Ki 1 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL202 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| L1210 CHEMBL386 | IC50 | 6.18 | 6.18 | 660.0 | 1 |
| Folylpolyglutamate synthase, mitochondrial CHEMBL2890 | Ki | 5.24 | 5.24 | 5700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 16.0 | nM | 7.8 | Inhibition of dihydrofolate reductase(DHFR) enzyme from human leukemic lymphobla... | 2016722 |
| Unchecked | IC50 | = | 160.0 | nM | 6.8 | Inhibitory activity against growth of WI-L2 murine leukemic cells | 2016722 |
| L1210 | IC50 | = | 660.0 | nM | 6.18 | Inhibitory activity against growth of L1210 murine leukemic cells | 2016722 |
| Folylpolyglutamate synthase, mitochondrial | Ki | = | 5700.0 | nM | 5.24 | In vitro inhibition of mouse liver Folyl-polyglutamate synthase | 1578484 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1578484 | 10.1021/jm00087a012 | Folylpolyglutamate synthase, mitochondrial | 1 |
| 2016722 | 10.1021/jm00108a032 | Dihydrofolate reductase | 1 |
| 2016722 | 10.1021/jm00108a032 | L1210 | 1 |
| 2016722 | 10.1021/jm00108a032 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine