Compound Detail
CHEMBL4560666
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Basic Information
| ChEMBL ID | CHEMBL4560666 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDHPOXNOROPDTE-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names
Molecular Properties
400.5
MW (Da)
4.36
ALogP
5
HBA
2
HBD
73.6
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| S-adenosylmethionine synthase isoform type-2 CHEMBL3313835 | IC50 | 7.24 | 7.24 | 57.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.0009 | - | 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 | = | 57.0 | nM | 7.24 | Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cell... | 33829783 |
| Unchecked | IC50 | = | 100.0 | nM | 7.0 | Inhibition of SAM production in human HCT-116 cells isogenic cell model measured... | 33829783 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5303304 | U2OS | 9 |
| - | 10.6019/CHEMBL5303304 | Fibroblast | 7 |
| - | 10.6019/CHEMBL5303304 | HEK-293T | 4 |
| 33829783 | 10.1021/acs.jmedchem.0c01895 | ADMET | 3 |
| 33829783 | 10.1021/acs.jmedchem.0c01895 | S-adenosylmethionine synthase isoform type-2 | 2 |
| - | 10.6019/CHEMBL5308504 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5724796 | Bromodomain-containing protein 4 | 1 |
| - | 10.6019/CHEMBL5724796 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5724796 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5724796 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Casein kinase I isoform delta | 1 |
| - | 10.6019/CHEMBL5308504 | Bromodomain-containing protein 4 | 1 |
| - | 10.6019/CHEMBL5308504 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5308504 | Peregrin | 1 |
| - | 10.6019/CHEMBL5308504 | Fibroblast growth factor receptor 3 | 1 |
| - | 10.6019/CHEMBL5308504 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5308504 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5308504 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5308504 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5308504 | Casein kinase I isoform delta | 1 |
Data from ChEMBL 36 via Core Engine