Compound Detail
CHEMBL38937
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Basic Information
| ChEMBL ID | CHEMBL38937 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNMQMBNCCZQTPR-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
457.9
MW (Da)
1.98
ALogP
8
HBA
6
HBD
182.3
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.52
Ki 1 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Folylpolyglutamate synthase, mitochondrial CHEMBL3171 | Ki | 8.77 | 8.77 | 1.7 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Folylpolyglutamate synthase, mitochondrial | Ki | = | 1.7 | nM | 8.77 | The apparent Km of compound as a substrate for partially purified mouse liver Fo... | 2738891 |
| Dihydrofolate reductase | IC50 | = | 3.0 | nM | 8.52 | Inhibition of human dihydrofolate reductase | 2738891 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2738891 | 10.1021/jm00127a026 | Folylpolyglutamate synthase, mitochondrial | 1 |
| 2738891 | 10.1021/jm00127a026 | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine