Compound Detail
CHEMBL3601229
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C=CC(=O)Nc1cccc(CNc2nc(Nc3cc(Cl)c(N4CCN(C)CC4)c(Cl)c3)ncc2Cl)c1
Basic Information
| ChEMBL ID | CHEMBL3601229 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MOTCNOIFTFHPQN-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
546.9
MW (Da)
5.67
ALogP
7
HBA
3
HBD
85.4
PSA (Ų)
0.31
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.12 | 6.024 | 75.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of JAK3 (unknown origin) by Z'-Lyte assay | 26258521 |
| NON-PROTEIN TARGET | IC50 | = | 75.0 | nM | 7.12 | Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK3 after 7... | 26258521 |
| NON-PROTEIN TARGET | IC50 | = | 992.0 | nM | 6.0 | Antiproliferative activity against mouse BA/F3 cells expressing TYK2 E957D mutan... | 26258521 |
| NON-PROTEIN TARGET | IC50 | = | 1059.0 | nM | 5.97 | Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK1 after 7... | 26258521 |
| NON-PROTEIN TARGET | IC50 | = | 2685.0 | nM | 5.57 | Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK2 after 7... | 26258521 |
| NON-PROTEIN TARGET | IC50 | = | 3470.0 | nM | 5.46 | Antiproliferative activity against mouse BA/F3 cells expressing TEL-ABL after 72... | 26258521 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26258521 | 10.1021/acs.jmedchem.5b00710 | NON-PROTEIN TARGET | 5 |
| 26258521 | 10.1021/acs.jmedchem.5b00710 | Tyrosine-protein kinase JAK3 | 1 |
Data from ChEMBL 36 via Core Engine