Compound Detail
CHEMBL4552037
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Basic Information
| ChEMBL ID | CHEMBL4552037 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMZOMWGRJGQLDW-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
5
PK Parameters
3
Publications
0
Known Names
Molecular Properties
428.5
MW (Da)
5.88
ALogP
4
HBA
1
HBD
63.0
PSA (Ų)
0.38
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| S-adenosylmethionine synthase isoform type-2 CHEMBL3313835 | IC50 | 7.01 | 7.01 | 97.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1650000.0 | hr.ng/g | Mus musculus |
| AUC | 372000.0 | hr.ng/g | Mus musculus |
| Cmax | 75379.23 | nM | Mus musculus |
| Cmax | 417736.29 | nM | Mus musculus |
| Fu | 0.0003 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| S-adenosylmethionine synthase isoform type-2 | IC50 | = | 97.0 | nM | 7.01 | Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cell... | 33829783 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33829783 | 10.1021/acs.jmedchem.0c01895 | ADMET | 11 |
| 33829783 | 10.1021/acs.jmedchem.0c01895 | S-adenosylmethionine synthase isoform type-2 | 2 |
| 33829783 | 10.1021/acs.jmedchem.0c01895 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine