Compound Detail
CHEMBL1235315
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O=C1CCN(c2ncc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL1235315 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYIILBMNTUDZDH-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
455.4
MW (Da)
2.71
ALogP
6
HBA
2
HBD
108.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 6.6 | 6.6 | 253.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 5.36 | 5.36 | 4333.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 | IC50 | = | 27.0 | nM | 7.57 | Inhibition of GST-tagged Jak3 expressed in insect cells using 18 uM ATP | 21155605 |
| Tyrosine-protein kinase JAK1 | IC50 | = | 253.0 | nM | 6.6 | Inhibition of GST-tagged Jak1 expressed in insect cells using 70 uM ATP | 21155605 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 330.0 | nM | 6.48 | Inhibition of GST-tagged Jak2 expressed in insect cells using 20 uM ATP | 21155605 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 4333.0 | nM | 5.36 | Inhibition of GST-tagged Tyk2 expressed in insect cells using 35 uM ATP | 21155605 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21155605 | 10.1021/jm101157q | Tyrosine-protein kinase JAK1 | 1 |
| 21155605 | 10.1021/jm101157q | Tyrosine-protein kinase JAK2 | 1 |
| 21155605 | 10.1021/jm101157q | Tyrosine-protein kinase JAK3 | 1 |
| 21155605 | 10.1021/jm101157q | Non-receptor tyrosine-protein kinase TYK2 | 1 |
Data from ChEMBL 36 via Core Engine