Compound Detail
CHEMBL3949598
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N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)C3CCC(c4ccc(Cl)cc4)CC3)CC2)C1
Basic Information
| ChEMBL ID | CHEMBL3949598 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NUWQMLMLMCAVNH-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
583.1
MW (Da)
5.36
ALogP
7
HBA
1
HBD
106.7
PSA (Ų)
0.33
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 7.9 | 7.7733 | 12.5 | 3 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 7.9 | 7.9 | 12.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 | IC50 | = | 12.5 | nM | 7.9 | In Vitro JAK Kinase Assay: Compounds herein were tested for inhibitory activity ... | - |
| Tyrosine-protein kinase JAK1 | IC50 | = | 12.5 | nM | 7.9 | In vitro JAK Kinase Assay: The catalytic domains of human JAK1 (a.a. 837-1142), ... | - |
| Tyrosine-protein kinase JAK1 | IC50 | = | 12.5 | nM | 7.9 | In Vitro JAK Kinase Assay: Compounds herein were tested for inhibitory activity ... | - |
| Tyrosine-protein kinase JAK1 | IC50 | = | 30.0 | nM | 7.52 | In Vitro JAK Kinase Assay: Compounds herein were tested for inhibitory activity ... | - |
Data from ChEMBL 36 via Core Engine