Compound Detail
CHEMBL417696
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Nc1nc(O)c2c(n1)NCC(CNc1ccc(C(=O)NC(CCS(=O)(=O)O)C(=O)O)cc1)C2
Basic Information
| ChEMBL ID | CHEMBL417696 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RYAKEVWNSQUJCU-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
480.5
MW (Da)
-0.08
ALogP
10
HBA
7
HBD
216.9
PSA (Ų)
0.23
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.92
Ki 2 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trifunctional purine biosynthetic protein adenosine-3 CHEMBL3690 | Ki | 6.72 | 6.72 | 190.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Folylpolyglutamate synthase, mitochondrial CHEMBL2890 | Ki | 4.66 | 4.66 | 22000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trifunctional purine biosynthetic protein adenosine-3 | Ki | = | 190.0 | nM | 6.72 | In vitro inhibition of Glycinamide ribonucleotide formyltransferase from L1210 m... | 1578484 |
| Dihydrofolate reductase | IC50 | = | 12000.0 | nM | 4.92 | In vitro inhibition of human dihydrofolate reductase (DHFR) | 1578484 |
| Folylpolyglutamate synthase, mitochondrial | Ki | = | 22000.0 | nM | 4.66 | 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 |
| 1578484 | 10.1021/jm00087a012 | Trifunctional purine biosynthetic protein adenosine-3 | 1 |
| 1578484 | 10.1021/jm00087a012 | Dihydrofolate reductase | 1 |
| 1578484 | 10.1021/jm00087a012 | Thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine