Compound Detail
CHEMBL5561157
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Basic Information
| ChEMBL ID | CHEMBL5561157 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTWWXAUUAZCEKL-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
423.4
MW (Da)
4.87
ALogP
5
HBA
1
HBD
69.1
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| S-adenosylmethionine synthase isoform type-2 CHEMBL3313835 | IC50 | 9.3 | 8.75 | 0.5 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 22000.0 | mL.min-1.g-1 | 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 | = | 0.5012 | nM | 9.3 | Inhibition of MAT2a (unknown origin) using methionine and ATP as substrate asses... | 38466661 |
| S-adenosylmethionine synthase isoform type-2 | IC50 | = | 6.31 | nM | 8.2 | Inhibition of MAT2a in human HCT116- MTAP null cells assessed as reduction in sy... | 38466661 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38466661 | 10.1021/acs.jmedchem.3c01860 | S-adenosylmethionine synthase isoform type-2 | 2 |
| 38466661 | 10.1021/acs.jmedchem.3c01860 | ADMET | 2 |
| 38466661 | 10.1021/acs.jmedchem.3c01860 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine