Compound Detail
CHEMBL3114761
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O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(O[C@H]2CCN(c3ccnc(F)c3)C2)c1
Basic Information
| ChEMBL ID | CHEMBL3114761 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ULLVSXLCIMTNQM-IBGZPJMESA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
483.5
MW (Da)
3.84
ALogP
6
HBA
3
HBD
99.3
PSA (Ų)
0.28
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 6.2 | 6.2 | 628.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 5.83 | 5.83 | 1480.0 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 5.24 | 5.24 | 5827.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of JAK3 (unknown origin) | 24461299 |
| Tyrosine-protein kinase JAK1 | IC50 | = | 628.0 | nM | 6.2 | Inhibition of JAK1 (unknown origin) | 24461299 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 1480.0 | nM | 5.83 | Inhibition of JAK2 (unknown origin) | 24461299 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 5827.0 | nM | 5.24 | Inhibition of TYK2 (unknown origin) | 24461299 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24461299 | 10.1016/j.bmcl.2014.01.001 | Tyrosine-protein kinase JAK1 | 2 |
| 24461299 | 10.1016/j.bmcl.2014.01.001 | Unchecked | 1 |
| 24461299 | 10.1016/j.bmcl.2014.01.001 | Non-receptor tyrosine-protein kinase TYK2 | 1 |
| 24461299 | 10.1016/j.bmcl.2014.01.001 | Tyrosine-protein kinase JAK3 | 1 |
| 24461299 | 10.1016/j.bmcl.2014.01.001 | Tyrosine-protein kinase JAK2 | 1 |
Data from ChEMBL 36 via Core Engine