Compound Detail
CHEMBL3933828
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CN(C)C(=O)Nc1ccc(CN2CCC(C(O)(c3ccc(C(F)(F)F)cc3)c3ccc(C(F)(F)F)cc3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL3933828 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMPKMTDYPOAEEH-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
579.6
MW (Da)
6.97
ALogP
3
HBA
2
HBD
55.8
PSA (Ų)
0.31
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.77
Kd 1 meas. best 4.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.77 | 5.4525 | 1700.0 | 4 |
| Histone-lysine N-methyltransferase EHMT2 CHEMBL6032 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Histone-lysine N-methyltransferase EHMT2 CHEMBL2169718 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
| Histone-lysine N-methyltransferase EHMT2 CHEMBL2169718 | Kd | 4.74 | 4.74 | 18050.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1700.0 | nM | 5.77 | Antiproliferative activity against human K562 cells after 48 hrs by CCK8 assay | 27393948 |
| Histone-lysine N-methyltransferase EHMT2 | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of G9a (unknown origin) | 37974951 |
| NON-PROTEIN TARGET | IC50 | = | 3200.0 | nM | 5.5 | Antiproliferative activity against human HepG2 cells after 48 hrs by CCK8 assay | 27393948 |
| NON-PROTEIN TARGET | IC50 | = | 4400.0 | nM | 5.36 | Antiproliferative activity against human HL60 cells after 48 hrs by CCK8 assay | 27393948 |
| Histone-lysine N-methyltransferase EHMT2 | IC50 | = | 6500.0 | nM | 5.19 | Inhibition of His-sumo-tagged BALB/c mouse thymus histone methyltransferase G9a ... | 27393948 |
| NON-PROTEIN TARGET | IC50 | = | 6600.0 | nM | 5.18 | Antiproliferative activity against human A549 cells after 48 hrs by CCK8 assay | 27393948 |
| Histone-lysine N-methyltransferase EHMT2 | Kd | = | 18050.0 | nM | 4.74 | Inhibition of His-sumo-tagged BALB/c mouse thymus histone methyltransferase G9a ... | 27393948 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27393948 | 10.1016/j.ejmech.2016.06.028 | Histone-lysine N-methyltransferase EHMT2 | 7 |
| 27393948 | 10.1016/j.ejmech.2016.06.028 | NON-PROTEIN TARGET | 4 |
| 27393948 | 10.1016/j.ejmech.2016.06.028 | K562 | 2 |
| 27393948 | 10.1016/j.ejmech.2016.06.028 | Molecular identity unknown | 1 |
| 37974951 | 10.1021/acsmedchemlett.3c00344 | Histone-lysine N-methyltransferase EHMT2 | 1 |
Data from ChEMBL 36 via Core Engine