Compound Detail
CHEMBL3798006
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NC1CCN(S(=O)(=O)N2[C@@H]3CC[C@H]2C[C@@H](NC(=O)c2ccc4c(c2)CC(=O)N4)C3)CC1
Basic Information
| ChEMBL ID | CHEMBL3798006 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QBSCLRZWNSVWEA-BCDXTJNWSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
447.6
MW (Da)
0.57
ALogP
5
HBA
3
HBD
124.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase SMYD3 CHEMBL2321643 | IC50 | 9.17 | 8.08 | 0.7 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase SMYD3 | IC50 | = | 0.68 | nM | 9.17 | SMYD3 Biochemical Assay: The assays were all performed in a buffer consisting of... | - |
| Histone-lysine N-methyltransferase SMYD3 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of full length N-terminal His-tagged SMYD3 (1 to 428 residues) (unkno... | 26985287 |
| Histone-lysine N-methyltransferase SMYD3 | IC50 | = | 850.0 | nM | 6.07 | Inhibition of human SMYD3 expressed in HEK293T/17 cells using FLAG-tagged MEKK2 ... | 26985287 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26985287 | 10.1021/acsmedchemlett.5b00272 | Histone-lysine N-methyltransferase SMYD3 | 2 |
Data from ChEMBL 36 via Core Engine