Compound Detail
CHEMBL4546647
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Cc1c(N2CCN(C)CC2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1)CC3
Basic Information
| ChEMBL ID | CHEMBL4546647 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHJUEJALVPLBJH-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
13
PK Parameters
5
Publications
0
Known Names
Molecular Properties
545.1
MW (Da)
3.08
ALogP
7
HBA
1
HBD
103.2
PSA (Ų)
0.50
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial CHEMBL3621036 | IC50 | 7.32 | 7.32 | 48.0 | 1 |
| C-1-tetrahydrofolate synthase, cytoplasmic CHEMBL2541 | IC50 | 5.19 | 5.19 | 6400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 25300.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 79200.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 306000.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 929000.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 6714.86 | nM | Mus musculus |
| Cmax | 23300.19 | nM | Mus musculus |
| Cmax | 69533.63 | nM | Mus musculus |
| Cmax | 151542.95 | nM | Mus musculus |
| Fu | 0.153 | - | Mus musculus |
| T1/2 | 2.73 | hr | Mus musculus |
| T1/2 | 3.35 | hr | Mus musculus |
| T1/2 | 3.51 | hr | Mus musculus |
| T1/2 | 2.32 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial | IC50 | = | 48.0 | nM | 7.32 | Inhibition of recombinant MTHFD2 (unknown origin) using THF as substrate incubat... | 31638799 |
| C-1-tetrahydrofolate synthase, cytoplasmic | IC50 | = | 6400.0 | nM | 5.19 | 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 | ADMET | 16 |
| 31638799 | 10.1021/acs.jmedchem.9b01113 | No relevant target | 7 |
| 31638799 | 10.1021/acs.jmedchem.9b01113 | Unchecked | 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