Compound Detail
CHEMBL3601862
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C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)c3)ncc2Cl)c1
Basic Information
| ChEMBL ID | CHEMBL3601862 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GEFQQWLDJYHNNX-OLWNVYNHSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
771.3
MW (Da)
3.70
ALogP
13
HBA
6
HBD
194.7
PSA (Ų)
0.04
QED
3
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 6.38 | 6.38 | 421.0 | 1 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 6.13 | 6.13 | 743.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 5.51 | 5.51 | 3120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 | IC50 | = | 2.3 | nM | 8.64 | Inhibition of JAK3 (unknown origin) by Z'-Lyte assay | 26258521 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 421.0 | nM | 6.38 | Inhibition of JAK2 (unknown origin) by Z'-Lyte assay | 26258521 |
| Tyrosine-protein kinase JAK1 | IC50 | = | 743.0 | nM | 6.13 | Inhibition of JAK1 (unknown origin) by Z'-Lyte assay | 26258521 |
| NON-PROTEIN TARGET | IC50 | = | 1300.0 | nM | 5.89 | Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK3 after 7... | 26258521 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 3120.0 | nM | 5.51 | Inhibition of TYK2 (unknown origin) by Z'-Lyte assay | 26258521 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26258521 | 10.1021/acs.jmedchem.5b00710 | Tyrosine-protein kinase JAK3 | 2 |
| 26258521 | 10.1021/acs.jmedchem.5b00710 | Non-receptor tyrosine-protein kinase TYK2 | 1 |
| 26258521 | 10.1021/acs.jmedchem.5b00710 | Tyrosine-protein kinase JAK2 | 1 |
| 26258521 | 10.1021/acs.jmedchem.5b00710 | Tyrosine-protein kinase JAK1 | 1 |
| 26258521 | 10.1021/acs.jmedchem.5b00710 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine