Compound Detail
CHEMBL4472668
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CN1CCC(Oc2ccc3c4c(c(=O)oc3c2)CN(C(=O)c2ccc(C(=O)O)cc2)CC4)CC1
Basic Information
| ChEMBL ID | CHEMBL4472668 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKXKRGYQCAZNES-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
3.16
ALogP
6
HBA
1
HBD
100.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial CHEMBL3621036 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
| C-1-tetrahydrofolate synthase, cytoplasmic CHEMBL2541 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial | IC50 | = | 390.0 | nM | 6.41 | Inhibition of recombinant MTHFD2 (unknown origin) using THF as substrate incubat... | 31638799 |
| C-1-tetrahydrofolate synthase, cytoplasmic | IC50 | = | 27000.0 | nM | 4.57 | Inhibition of recombinant MTHFD1 (unknown origin) using THF as substrate incubat... | 31638799 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31638799 | 10.1021/acs.jmedchem.9b01113 | Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial | 1 |
| 31638799 | 10.1021/acs.jmedchem.9b01113 | C-1-tetrahydrofolate synthase, cytoplasmic | 1 |
| 31638799 | 10.1021/acs.jmedchem.9b01113 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine