Compound Detail
CHEMBL4092807
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CCOc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NC(=O)[C@@H](CC)N4CCN(C)CC4)cccc23)n1
Basic Information
| ChEMBL ID | CHEMBL4092807 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MFLOYXVMLPUWDM-HSZRJFAPSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
531.7
MW (Da)
3.77
ALogP
9
HBA
3
HBD
116.2
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 6.98 | 6.98 | 104.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 5.3 | 5.3 | 5010.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 104.0 | nM | 6.98 | Inhibition of JAK1 in human NCI-H1975 cells assessed as reduction in STAT3 phosp... | 28626517 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 5010.0 | nM | 5.3 | Inhibition of N-terminal GST fused recombinant JAK2 (831 to 1132 amino acids) (u... | 28626517 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 5010.0 | nM | 5.3 | JAK Enzymatic Assay: Enzyme inhibition studies were performed using recombinant ... | - |
| Tyrosine-protein kinase JAK2 | IC50 | = | 5010.0 | nM | 5.3 | Enzyme Inhibition Studies: Enzyme inhibition studies were performed using recomb... | - |
| Tyrosine-protein kinase JAK2 | IC50 | = | 5010.0 | nM | 5.3 | Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin... | - |
| Tyrosine-protein kinase JAK2 | IC50 | = | 5010.0 | nM | 5.3 | Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28626517 | 10.1021/acsmedchemlett.7b00209 | Tyrosine-protein kinase JAK1 | 2 |
| 28626517 | 10.1021/acsmedchemlett.7b00209 | Unchecked | 1 |
| 28626517 | 10.1021/acsmedchemlett.7b00209 | Tyrosine-protein kinase JAK3 | 1 |
| 28626517 | 10.1021/acsmedchemlett.7b00209 | Tyrosine-protein kinase JAK2 | 1 |
Data from ChEMBL 36 via Core Engine