Compound Detail
CHEMBL4534641
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Cc1c(N2CCN(C)CC2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc2c(c1)CS(=O)(=O)N2)CC3.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4534641 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RYIGFCHRFNGUEM-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4597210 |
| Active Moiety | CHEMBL4597210 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
508.6
MW (Da)
2.31
ALogP
7
HBA
1
HBD
103.2
PSA (Ų)
0.53
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial CHEMBL3621036 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| C-1-tetrahydrofolate synthase, cytoplasmic CHEMBL2541 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial | IC50 | = | 18.0 | nM | 7.75 | Inhibition of recombinant MTHFD2 (unknown origin) using THF as substrate incubat... | 31638799 |
| C-1-tetrahydrofolate synthase, cytoplasmic | IC50 | = | 5200.0 | nM | 5.28 | 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 | Unchecked | 3 |
| 31638799 | 10.1021/acs.jmedchem.9b01113 | No relevant target | 3 |
| 31638799 | 10.1021/acs.jmedchem.9b01113 | Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial | 1 |
| 31638799 | 10.1021/acs.jmedchem.9b01113 | C-1-tetrahydrofolate synthase, cytoplasmic | 1 |
Data from ChEMBL 36 via Core Engine