Compound Detail
CHEMBL4085905
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CC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cn(C)nc4C)ncc3F)c[nH]c12)N1CCN(C)CC1
Basic Information
| ChEMBL ID | CHEMBL4085905 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RWZJXPSNVCNPSC-JOCHJYFZSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
505.6
MW (Da)
3.51
ALogP
8
HBA
3
HBD
107.0
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 7.12 | 7.12 | 75.1 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 5.75 | 5.75 | 1770.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 75.1 | nM | 7.12 | Inhibition of JAK1 in human NCI-H1975 cells assessed as reduction in STAT3 phosp... | 28626517 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 1770.0 | nM | 5.75 | Inhibition of N-terminal GST fused recombinant JAK2 (831 to 1132 amino acids) (u... | 28626517 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 1770.0 | nM | 5.75 | JAK Enzymatic Assay: Enzyme inhibition studies were performed using recombinant ... | - |
| Tyrosine-protein kinase JAK2 | IC50 | = | 1770.0 | nM | 5.75 | Enzyme Inhibition Studies: Enzyme inhibition studies were performed using recomb... | - |
| Tyrosine-protein kinase JAK2 | IC50 | = | 1770.0 | nM | 5.75 | Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin... | - |
| Tyrosine-protein kinase JAK2 | IC50 | = | 1770.0 | nM | 5.75 | 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