Compound Detail
CHEMBL4449567
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Cc1cnc(Nc2cccnc2C)nc1-c1c[nH]c2c(NC(=O)[C@@H](C)N3CCN(C)CC3)cccc12
Basic Information
| ChEMBL ID | CHEMBL4449567 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXYKZHKEUGZUBG-LJQANCHMSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
484.6
MW (Da)
3.95
ALogP
7
HBA
3
HBD
102.1
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 6.89 | 6.82 | 130.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of recombinant human N-terminal GST-tagged JAK1 (866 to 1154 residues... | 32297743 |
| Tyrosine-protein kinase JAK1 | IC50 | = | 180.0 | nM | 6.75 | Inhibition of JAK1 in human NCI-H1975 cells assessed as decrease in STAT3 phosph... | 32297743 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32297743 | 10.1021/acs.jmedchem.9b01392 | Tyrosine-protein kinase JAK1 | 2 |
| 32297743 | 10.1021/acs.jmedchem.9b01392 | Tyrosine-protein kinase JAK2 | 1 |
| 32297743 | 10.1021/acs.jmedchem.9b01392 | Unchecked | 1 |
| 32297743 | 10.1021/acs.jmedchem.9b01392 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine