Compound Detail
CHEMBL5187983
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Basic Information
| ChEMBL ID | CHEMBL5187983 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MOWCUCXGYVJUHU-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
411.9
MW (Da)
2.13
ALogP
7
HBA
1
HBD
80.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| N-lysine methyltransferase SMYD2 CHEMBL2169716 | IC50 | 8.54 | 8.47 | 2.9 | 4 |
| Unchecked CHEMBL612545 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| N-lysine methyltransferase SMYD2 | IC50 | = | 2.9 | nM | 8.54 | Inhibition of human SMYD2 overexpressing human KYSE-150 cells assessed as SMYD2 ... | 35914250 |
| N-lysine methyltransferase SMYD2 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of SMYD2 in human HEK293T cells assessed as BTF3me1 levels by Western... | 29856759 |
| N-lysine methyltransferase SMYD2 | IC50 | = | 3.9 | nM | 8.41 | Inhibition of FLAG and C-terminally Avi-tagged full length SMYD2 (unknown origin... | 35914250 |
| N-lysine methyltransferase SMYD2 | IC50 | = | 3.9 | nM | 8.41 | Inhibition of SMYD2 (unknown origin) using N-terminal GST-tagged MAP3K2 and 3H-S... | 29856759 |
| Unchecked | IC50 | = | 3.9 | nM | 8.41 | SMYD2 Biochemical Assay: The assays were all performed in a buffer consisting of... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29856759 | 10.1371/journal.pone.0197372 | N-lysine methyltransferase SMYD2 | 2 |
| 35914250 | 10.1021/acs.jmedchem.2c00325 | N-lysine methyltransferase SMYD2 | 2 |
| 29856759 | 10.1371/journal.pone.0197372 | Histone-lysine N-methyltransferase PRDM9 | 1 |
| 29856759 | 10.1371/journal.pone.0197372 | Histone-lysine N-methyltransferase NSD2 | 1 |
| 29856759 | 10.1371/journal.pone.0197372 | Histone-lysine N-methyltransferase SUV39H1 | 1 |
| 29856759 | 10.1371/journal.pone.0197372 | Histone-lysine N-methyltransferase SETD7 | 1 |
| 29856759 | 10.1371/journal.pone.0197372 | Histone-lysine N-methyltransferase SETD2 | 1 |
| 29856759 | 10.1371/journal.pone.0197372 | Protein arginine N-methyltransferase 8 | 1 |
| 29856759 | 10.1371/journal.pone.0197372 | Protein arginine N-methyltransferase 7 | 1 |
| 29856759 | 10.1371/journal.pone.0197372 | Protein arginine N-methyltransferase 6 | 1 |
| 29856759 | 10.1371/journal.pone.0197372 | Protein arginine N-methyltransferase 3 | 1 |
| 29856759 | 10.1371/journal.pone.0197372 | Histone-lysine N-methyltransferase, H3 lysine-36 specific | 1 |
| 29856759 | 10.1371/journal.pone.0197372 | Histone-lysine N-methyltransferase EZH2 | 1 |
| 29856759 | 10.1371/journal.pone.0197372 | Histone-lysine N-methyltransferase EZH1 | 1 |
| 29856759 | 10.1371/journal.pone.0197372 | Histone-lysine N-methyltransferase EHMT2 | 1 |
| 29856759 | 10.1371/journal.pone.0197372 | Histone-lysine N-methyltransferase EHMT1 | 1 |
| 35914250 | 10.1021/acs.jmedchem.2c00325 | KYSE-150 cell line | 1 |
Data from ChEMBL 36 via Core Engine