Compound Detail
CHEMBL6040217
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CCC[C@@H]1C[C@H](NC(=O)c2cc(C3CC3)on2)CCN1S(=O)(=O)CC1CCN(C)CC1
Basic Information
| ChEMBL ID | CHEMBL6040217 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCYQUDXDXRUXPF-RTBURBONSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
452.6
MW (Da)
2.59
ALogP
6
HBA
1
HBD
95.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase SMYD3 CHEMBL2321643 | IC50 | 8.94 | 8.94 | 1.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase SMYD3 | IC50 | = | 1.14 | nM | 8.94 | SMYD3 Biochemical Assay: The assays were all performed in a buffer consisting of... | - |
Data from ChEMBL 36 via Core Engine