Compound Detail
CHEMBL4295161
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4295161 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLJKHSWYZHQWGO-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
375.4
MW (Da)
3.19
ALogP
6
HBA
3
HBD
119.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Arsenite methyltransferase CHEMBL4295950 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Histone-lysine N-methyltransferase NSD2 CHEMBL3108645 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
| Histone-lysine N-methyltransferase, H3 lysine-79 specific CHEMBL1795117 | IC50 | 4.02 | 4.02 | 96000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Arsenite methyltransferase | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of human AS3MT using NaAsO2 as substrate preincubated for 30 minutes ... | 30170942 |
| Histone-lysine N-methyltransferase NSD2 | IC50 | = | 5800.0 | nM | 5.24 | Inhibition of full-length NSD2 (unknown origin) using HeLa oligonucleosome as su... | 30170942 |
| Histone-lysine N-methyltransferase, H3 lysine-79 specific | IC50 | = | 96000.0 | nM | 4.02 | Inhibition of full-length DOT1L (unknown origin) using HeLa oligonucleosome as s... | 30170942 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30170942 | 10.1016/j.bmcl.2018.08.012 | Arsenite methyltransferase | 1 |
| 30170942 | 10.1016/j.bmcl.2018.08.012 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 1 |
| 30170942 | 10.1016/j.bmcl.2018.08.012 | Histone-lysine N-methyltransferase NSD2 | 1 |
Data from ChEMBL 36 via Core Engine