Compound Detail
CHEMBL3414622
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O=C([C@@H](Cc1cccc(C(F)(F)F)c1)NS(=O)(=O)c1cc(F)c2c(c1)CCNC2)N1CCCC1
Basic Information
| ChEMBL ID | CHEMBL3414622 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCKGSPAAPQRPBW-OAQYLSRUSA-N |
7
Targets
16
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
499.5
MW (Da)
3.00
ALogP
4
HBA
2
HBD
78.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 13 meas. best 8.7
Ki 2 meas. best 9.48
Kd 1 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase SETD7 CHEMBL5523 | Ki | 9.48 | 9.48 | 0.3 | 2 |
| Histone-lysine N-methyltransferase SETD7 CHEMBL5523 | IC50 | 8.7 | 8.7 | 2.0 | 4 |
| Histone-lysine N-methyltransferase SETD7 CHEMBL5523 | Kd | 8.38 | 8.38 | 4.2 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.92 | 5.33 | 1200.0 | 4 |
| Alpha-2B adrenergic receptor CHEMBL1942 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| Motilin receptor CHEMBL2203 | IC50 | 5.14 | 5.14 | 7200.0 | 1 |
| Bombesin receptor subtype-3 CHEMBL4080 | IC50 | 5.09 | 5.09 | 8100.0 | 1 |
| FLC clone 745 CHEMBL6066809 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine