Compound Detail
CHEMBL1233930
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Nc1nc(O)c2c(n1)NC[C@@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C(=O)N21
Basic Information
| ChEMBL ID | CHEMBL1233930 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JSNFRYBHBVDHSG-NEPJUHHUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
471.4
MW (Da)
0.05
ALogP
9
HBA
6
HBD
211.3
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-1-tetrahydrofolate synthase, cytoplasmic CHEMBL2541 | IC50 | 7.02 | 7.02 | 96.0 | 1 |
| Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial CHEMBL3621036 | IC50 | 6.18 | 6.18 | 663.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-1-tetrahydrofolate synthase, cytoplasmic | IC50 | = | 96.0 | nM | 7.02 | Inhibition of His-tagged human MTHFD1 ( 1 to 306 residues) expressed in Escheric... | 31223444 |
| Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial | IC50 | = | 663.0 | nM | 6.18 | Inhibition of His-tagged human MTHFD2 ( 36 to 350 residues) expressed in Escheri... | 31223444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31223444 | 10.1021/acsmedchemlett.9b00069 | C-1-tetrahydrofolate synthase, cytoplasmic | 1 |
| 31223444 | 10.1021/acsmedchemlett.9b00069 | Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine