Compound Detail
CHEMBL4750568
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N#CC[C@H](C1CCCC1)n1cc(-c2nc(Nc3ccc(C4CCNCC4)cc3)nc3[nH]ccc23)cn1
Basic Information
| ChEMBL ID | CHEMBL4750568 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGIJZWRVCBSGJV-RUZDIDTESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
480.6
MW (Da)
5.68
ALogP
7
HBA
3
HBD
107.2
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 9.82 | 9.82 | 0.1 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 | IC50 | = | 0.15 | nM | 9.82 | Inhibition of human JAK2 by radiometric assay | 33570945 |
| Unchecked | IC50 | = | 3200.0 | nM | 5.5 | Growth inhibition of human UKE-1 cells incubated for 72 hrs by Cell-titer blue a... | 33570945 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33570945 | 10.1021/acs.jmedchem.0c01952 | Tyrosine-protein kinase JAK2 | 2 |
| 33570945 | 10.1021/acs.jmedchem.0c01952 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine