Compound Detail
CHEMBL3935508
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CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(C(=O)N4CCS(=O)(=O)CC4)cc3)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL3935508 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKKUXTJGWQOIMB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
585.7
MW (Da)
2.24
ALogP
10
HBA
2
HBD
180.7
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 0.5 | nM | 9.3 | HTRF Biochemical Assay: The reactions employed a common peptide substrate, LCB-E... | - |
| Tyrosine-protein kinase JAK2 | IC50 | = | 1.0 | nM | 9.0 | HTRF Biochemical Assay: The reactions employed a common peptide substrate, LCB-E... | - |
Data from ChEMBL 36 via Core Engine