Compound Detail
CHEMBL2376040
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cc(-c2cnc3[nH]cc(C(=O)N[C@H](C)C(=O)N4CC(C#N)C4)c3n2)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL2376040 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLABEZYXQDQKQV-GFCCVEGCSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
464.5
MW (Da)
1.75
ALogP
8
HBA
2
HBD
142.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 9.1 | 7.9 | 0.8 | 2 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 8.13 | 8.13 | 7.4 | 1 |
| JAK3/JAK1 CHEMBL3038491 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| JAK2/JAK1 CHEMBL3038492 | IC50 | 6.31 | 6.31 | 490.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 | IC50 | = | 0.4 | nM | 9.4 | Inhibition of JAK3 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVK... | 23540648 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 0.8 | nM | 9.1 | Inhibition of JAK2 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVK... | 23540648 |
| Tyrosine-protein kinase JAK1 | IC50 | = | 7.4 | nM | 8.13 | Inhibition of JAK1 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVK... | 23540648 |
| JAK3/JAK1 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of JAK3/1 in human T cells expressing CD3 assessed as inhibition of I... | 23540648 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of JAK2 in human monocytes expressing CD14 assessed as inhibition of ... | 23540648 |
| JAK2/JAK1 | IC50 | = | 490.0 | nM | 6.31 | Inhibition of JAK2/1 in human T cells expressing CD3 assessed as inhibition of I... | 23540648 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23540648 | 10.1016/j.bmcl.2013.02.012 | Unchecked | 4 |
| 23540648 | 10.1016/j.bmcl.2013.02.012 | Tyrosine-protein kinase JAK2 | 2 |
| 23540648 | 10.1016/j.bmcl.2013.02.012 | JAK2/JAK1 | 1 |
| 23540648 | 10.1016/j.bmcl.2013.02.012 | JAK3/JAK1 | 1 |
| 23540648 | 10.1016/j.bmcl.2013.02.012 | No relevant target | 1 |
| 23540648 | 10.1016/j.bmcl.2013.02.012 | Tyrosine-protein kinase JAK1 | 1 |
| 23540648 | 10.1016/j.bmcl.2013.02.012 | Tyrosine-protein kinase JAK3 | 1 |
Data from ChEMBL 36 via Core Engine