Compound Detail
CHEMBL459147
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COc1cc(Nc2nc(N[C@H]3CCCC[C@H]3N)n3cc(-c4ccccc4)nc3c2C(N)=O)cc(OC)c1
Basic Information
| ChEMBL ID | CHEMBL459147 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UCDYGVBDFHZXEE-RTWAWAEBSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
501.6
MW (Da)
3.94
ALogP
9
HBA
4
HBD
141.8
PSA (Ų)
0.28
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase SYK CHEMBL2599 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| Tyrosine-protein kinase ZAP-70 CHEMBL2803 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
| PBMC CHEMBL613107 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Blood CHEMBL613416 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase SYK | IC50 | = | 28.0 | nM | 7.55 | Inhibition of human Syk expressed in Sf9 cells | 18823784 |
| Tyrosine-protein kinase ZAP-70 | IC50 | = | 41.0 | nM | 7.39 | Inhibition of human ZAP70 expressed in Sf9 cells | 18823784 |
| PBMC | IC50 | = | 200.0 | nM | 6.7 | Inhibition of IL2 production in PHA-stimulated human PBMC after 24 hrs by ELISA | 18823784 |
| Blood | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of IL2 production in PHA-stimulated human whole blood after 24 hrs by... | 18823784 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18823784 | 10.1016/j.bmc.2008.09.015 | Tyrosine-protein kinase SYK | 1 |
| 18823784 | 10.1016/j.bmc.2008.09.015 | Tyrosine-protein kinase ZAP-70 | 1 |
| 18823784 | 10.1016/j.bmc.2008.09.015 | PBMC | 1 |
| 18823784 | 10.1016/j.bmc.2008.09.015 | Blood | 1 |
| 18823784 | 10.1016/j.bmc.2008.09.015 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine