Compound Detail
CHEMBL3818617
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CCN(C(=O)CO)[C@H]1CN(/C(=N\C#N)Nc2cccc(OC(F)F)c2)N=C1c1ccc(Cl)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL3818617 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTTJIRVZJJGFTK-SFHVURJKSA-N |
3
Targets
8
Activities
2
Assay Types
5
PK Parameters
20
Publications
0
Known Names
Molecular Properties
525.3
MW (Da)
3.77
ALogP
6
HBA
2
HBD
113.5
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.57
Ki 2 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| N-lysine methyltransferase SMYD2 CHEMBL2169716 | Ki | 8.1 | 7.825 | 8.0 | 2 |
| N-lysine methyltransferase SMYD2 CHEMBL2169716 | IC50 | 7.57 | 7.4 | 27.0 | 4 |
| Proteinase-activated receptor 1 CHEMBL3974 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| FLC clone 745 CHEMBL6066809 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 26.67 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 26.67 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 41.67 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 24.0 | % | Rattus norvegicus |
| F | 24.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine