Compound Detail
CHEMBL3797708
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
CN1CCC(CS(=O)(=O)N2[C@@H]3CC[C@H]2C[C@@H](NC(=O)c2ccc4c(c2)CC(=O)N4)C3)CC1
Basic Information
| ChEMBL ID | CHEMBL3797708 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFKDWTURPMBPSO-ACDBMABISA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
460.6
MW (Da)
1.58
ALogP
5
HBA
2
HBD
98.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
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 | 8.1633 | 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 | = | 0.67 | 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 | = | 480.0 | nM | 6.32 | 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