Compound Detail
CHEMBL5904485
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N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(N5CCOC5=O)CC4)cc3)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL5904485 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ILWQRXUVEDJZHD-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
3.56
ALogP
8
HBA
2
HBD
123.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 7.11 | 7.11 | 78.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 | IC50 | = | 18.0 | nM | 7.75 | In Vitro Assay: NCEs were screened using in vitro JAK (1, 2 and 3) kinase assay ... | - |
| Tyrosine-protein kinase JAK1 | IC50 | = | 25.0 | nM | 7.6 | In Vitro Assay: NCEs were screened using in vitro JAK (1, 2 and 3) kinase assay ... | - |
| Tyrosine-protein kinase JAK3 | IC50 | = | 78.0 | nM | 7.11 | In Vitro Assay: NCEs were screened using in vitro JAK (1, 2 and 3) kinase assay ... | - |
Data from ChEMBL 36 via Core Engine