Compound Detail
CHEMBL5805176
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C[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)c[nH]c12)N1CCCN(C)CC1
Basic Information
| ChEMBL ID | CHEMBL5805176 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZJDGNASJMWFCF-QGZVFWFLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
583.7
MW (Da)
4.01
ALogP
8
HBA
3
HBD
123.3
PSA (Ų)
0.30
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 7.7 | 7.7 | 19.8 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 4.75 | 4.75 | 17800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 19.8 | nM | 7.7 | Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin... | - |
| Tyrosine-protein kinase JAK2 | IC50 | = | 17800.0 | nM | 4.75 | Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin... | - |
Data from ChEMBL 36 via Core Engine