Compound Detail
CHEMBL5975793
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O=C(N[C@H]1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)N1CCC(NCCCC(F)(F)F)CC1)c1cc(C2CC2)on1
Basic Information
| ChEMBL ID | CHEMBL5975793 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPSSCBRUCNPVEJ-REPLKXPHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
533.6
MW (Da)
2.92
ALogP
6
HBA
2
HBD
107.8
PSA (Ų)
0.47
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase SMYD3 CHEMBL2321643 | IC50 | 8.73 | 8.73 | 1.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase SMYD3 | IC50 | = | 1.87 | nM | 8.73 | SMYD3 Biochemical Assay: The assays were all performed in a buffer consisting of... | - |
Data from ChEMBL 36 via Core Engine