Compound Detail
CHEMBL5589596
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
CCn1c(C)nc2c(F)cc(-c3nc(Nc4ccc(CNC(=O)CCCCCCC(=O)NO)cc4)ncc3F)cc21
Basic Information
| ChEMBL ID | CHEMBL5589596 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GXMWQAXYHFYSNS-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
565.6
MW (Da)
5.31
ALogP
8
HBA
4
HBD
134.1
PSA (Ų)
0.10
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| T-cell surface glycoprotein CD4 CHEMBL2754 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| T-cell surface glycoprotein CD4 | IC50 | = | 1.2 | nM | 8.92 | Inhibition of CD4 (unknown origin) | 38964169 |
| Tyrosine-protein kinase JAK1 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of JAK1 (unknown origin) | 38964169 |
| Histone deacetylase 1 | IC50 | = | 26.0 | nM | 7.58 | Inhibition of HDAC1 (unknown origin) | 38964169 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38964169 | 10.1016/j.bmc.2024.117827 | T-cell surface glycoprotein CD4 | 1 |
| 38964169 | 10.1016/j.bmc.2024.117827 | Histone deacetylase 1 | 1 |
| 38964169 | 10.1016/j.bmc.2024.117827 | Tyrosine-protein kinase JAK1 | 1 |
Data from ChEMBL 36 via Core Engine