Compound Detail
CHEMBL478642
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COc1cc(Nc2nc(N[C@H]3CCCC[C@H]3N)n3nc(-c4ccccc4)nc3c2C(N)=O)cc(OC)c1
Basic Information
| ChEMBL ID | CHEMBL478642 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QMTFEPLRHYDWQT-UXHICEINSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
3.33
ALogP
10
HBA
4
HBD
154.7
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 7.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine--tRNA ligase CHEMBL5575 | IC50 | 7.08 | 7.08 | 83.0 | 1 |
| Tyrosine-protein kinase ZAP-70 CHEMBL2803 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| PBMC CHEMBL613107 | IC50 | 6.68 | 6.68 | 210.0 | 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 |
|---|---|---|---|---|---|---|---|
| Lysine--tRNA ligase | IC50 | = | 83.0 | nM | 7.08 | Inhibition of human Syk | 18585046 |
| Tyrosine-protein kinase ZAP-70 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of human ZAP70 | 18585046 |
| PBMC | IC50 | = | 210.0 | nM | 6.68 | Suppression of IL2 production in human PBMC after 24 hrs by ELISA | 18585046 |
| Blood | IC50 | = | 2000.0 | nM | 5.7 | Suppression of IL2 production in human whole blood after 24 hrs by ELISA | 18585046 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18585046 | 10.1016/j.bmc.2008.06.017 | Lysine--tRNA ligase | 1 |
| 18585046 | 10.1016/j.bmc.2008.06.017 | Tyrosine-protein kinase ZAP-70 | 1 |
| 18585046 | 10.1016/j.bmc.2008.06.017 | PBMC | 1 |
| 18585046 | 10.1016/j.bmc.2008.06.017 | Blood | 1 |
| 18585046 | 10.1016/j.bmc.2008.06.017 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine