Compound Detail
CHEMBL5170690
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Basic Information
| ChEMBL ID | CHEMBL5170690 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QHXQQFITXAUNPR-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
505.3
MW (Da)
5.19
ALogP
6
HBA
1
HBD
69.0
PSA (Ų)
0.40
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| S-adenosylmethionine synthase isoform type-2 CHEMBL3313835 | IC50 | 7.66 | 7.565 | 22.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 77900.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 9697.4 | nM | Mus musculus |
| Fu | 0.0064 | - | Mus musculus |
| MRT | 34.7 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| S-adenosylmethionine synthase isoform type-2 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cell... | 35293760 |
| S-adenosylmethionine synthase isoform type-2 | IC50 | = | 34.0 | nM | 7.47 | Inhibition of MT2A in MTAP-null human HCT-116 cells after 72 hrs by LC-MS/MS ana... | 35293760 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35293760 | 10.1021/acs.jmedchem.1c01595 | ADMET | 11 |
| 35293760 | 10.1021/acs.jmedchem.1c01595 | Unchecked | 10 |
| 35293760 | 10.1021/acs.jmedchem.1c01595 | S-adenosylmethionine synthase isoform type-2 | 4 |
| 35293760 | 10.1021/acs.jmedchem.1c01595 | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 38466661 | 10.1021/acs.jmedchem.3c01860 | Nuclear receptor subfamily 1 group I member 2 | 1 |
Data from ChEMBL 36 via Core Engine