Compound Detail
CHEMBL3780467
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COC(=O)C1CCc2[nH]c(-c3c(N[C@H]4CC[C@@H](N)CC4)cc[nH]c3=O)nc2C1
Basic Information
| ChEMBL ID | CHEMBL3780467 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RVCXRGXRWJRHPL-YHWZYXNKSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
385.5
MW (Da)
1.72
ALogP
6
HBA
4
HBD
125.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 9.1 | 8.23 | 0.8 | 2 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 7.4 | 6.585 | 40.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 0.8 | nM | 9.1 | Inhibition of JAK1 (unknown origin) | 26927423 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of TYK2 (unknown origin) | 26927423 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of JAK3 (unknown origin) | 26927423 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of JAK2 (unknown origin) | 26927423 |
| Tyrosine-protein kinase JAK1 | IC50 | = | 44.0 | nM | 7.36 | Inhibition of JAK1 in human PBMC cells assessed as inhibition of IL-6-induced MC... | 26927423 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 1699.0 | nM | 5.77 | Inhibition of JAK2 in human CD34+ cells assessed as inhibition of EPO-mediated c... | 26927423 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26927423 | 10.1016/j.bmcl.2016.02.035 | Unchecked | 3 |
| 26927423 | 10.1016/j.bmcl.2016.02.035 | Tyrosine-protein kinase JAK2 | 2 |
| 26927423 | 10.1016/j.bmcl.2016.02.035 | Tyrosine-protein kinase JAK1 | 2 |
| 26927423 | 10.1016/j.bmcl.2016.02.035 | Non-receptor tyrosine-protein kinase TYK2 | 1 |
| 26927423 | 10.1016/j.bmcl.2016.02.035 | Tyrosine-protein kinase JAK3 | 1 |
Data from ChEMBL 36 via Core Engine