Compound Detail
CHEMBL4072211
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Basic Information
| ChEMBL ID | CHEMBL4072211 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RCWUUMJJJVFQSV-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
373.5
MW (Da)
3.00
ALogP
7
HBA
1
HBD
62.8
PSA (Ų)
0.80
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.3
Kd 2 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EHMT1 CHEMBL6031 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Histone-lysine N-methyltransferase EHMT1 CHEMBL6031 | Kd | 7.24 | 7.24 | 57.0 | 1 |
| Histone-lysine N-methyltransferase EHMT2 CHEMBL6032 | IC50 | 6.53 | 6.53 | 295.0 | 1 |
| Histone-lysine N-methyltransferase EHMT2 CHEMBL6032 | Kd | 6.29 | 6.29 | 510.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EHMT1 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of human GLP catalytic domain (951 to 1235 residues) expressed in Esc... | 28662962 |
| Histone-lysine N-methyltransferase EHMT1 | Kd | = | 57.0 | nM | 7.24 | Binding affinity to human GLP in presence of SAM by isothermal titration calorim... | 28662962 |
| Histone-lysine N-methyltransferase EHMT2 | IC50 | = | 295.0 | nM | 6.53 | Inhibition of human G9a catalytic domain (913 to 1193 residues) expressed in Esc... | 28662962 |
| Histone-lysine N-methyltransferase EHMT2 | Kd | = | 510.0 | nM | 6.29 | Binding affinity to human G9a in presence of SAM by isothermal titration calorim... | 28662962 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28662962 | 10.1016/j.bmc.2017.06.021 | Histone-lysine N-methyltransferase EHMT2 | 2 |
| 28662962 | 10.1016/j.bmc.2017.06.021 | Histone-lysine N-methyltransferase EHMT1 | 2 |
| 28662962 | 10.1016/j.bmc.2017.06.021 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine