Compound Detail
CHEMBL6030363
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COC(=O)c1cnc2cc(Nc3cc(C)[nH]n3)nc(N[C@@H]3C[C@H]4CCC[C@@H](C3)N4C[C@H]3CCC(=O)O3)c2c1
Basic Information
| ChEMBL ID | CHEMBL6030363 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITXGKQWVCQNZMK-YSTOQKLRSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
519.6
MW (Da)
3.69
ALogP
10
HBA
3
HBD
134.4
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | Ki | 9.26 | 9.26 | 0.6 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | Ki | 9.26 | 9.26 | 0.6 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | Ki | 7.3 | 7.3 | 50.0 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | Ki | 7.3 | 7.3 | 50.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | Ki | = | 0.55 | nM | 9.26 | Biochemical JAK Assays: A panel of four LanthaScreen JAK biochemical assays (JAK... | - |
| Tyrosine-protein kinase JAK2 | Ki | = | 0.55 | nM | 9.26 | Biochemical JAK Assays: A panel of four LanthaScreen JAK biochemical assays (JAK... | - |
| Tyrosine-protein kinase JAK3 | Ki | = | 50.0 | nM | 7.3 | Biochemical JAK Assays: A panel of four LanthaScreen JAK biochemical assays (JAK... | - |
| Non-receptor tyrosine-protein kinase TYK2 | Ki | = | 50.0 | nM | 7.3 | Biochemical JAK Assays: A panel of four LanthaScreen JAK biochemical assays (JAK... | - |
Data from ChEMBL 36 via Core Engine