Compound Detail
CHEMBL5678791
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N[C@H]1CC[C@H](S(=O)(=O)N2[C@@H]3CC[C@H]2C[C@@H](NC(=O)c2cc(C4CC4)on2)C3)CC1
Basic Information
| ChEMBL ID | CHEMBL5678791 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JYZQPJRVTADXNE-BSBCAUIJSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
422.6
MW (Da)
1.88
ALogP
6
HBA
2
HBD
118.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.89
EC50 1 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase SMYD3 CHEMBL2321643 | IC50 | 8.89 | 8.3767 | 1.3 | 3 |
| Histone-lysine N-methyltransferase SMYD3 CHEMBL2321643 | EC50 | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase SMYD3 | IC50 | = | 1.3 | nM | 8.89 | SMYD3 Biochemical Assay: The assays were all performed in a buffer consisting of... | - |
| Histone-lysine N-methyltransferase SMYD3 | IC50 | = | 1.8 | nM | 8.74 | Inhibition of SMYD3 (unknown origin) N-terminal GST-tagged MAP3K2 and 3H-SAM as ... | 29856759 |
| Histone-lysine N-methyltransferase SMYD3 | IC50 | = | 32.0 | nM | 7.5 | Inhibition of SMYD3 in human HEK293T cells co-transfected with MAP3K assessed as... | 29856759 |
| Histone-lysine N-methyltransferase SMYD3 | EC50 | = | 1400.0 | nM | 5.85 | Binding affinity to SMYD3 in human A549 cells for 60 mins by cellular thermal sh... | 29856759 |
Literature References
Data from ChEMBL 36 via Core Engine