Compound Detail
CHEMBL5618517
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
O=C(CCCCCCNc1nccc(-c2sc(-c3ccccc3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1)NO
Basic Information
| ChEMBL ID | CHEMBL5618517 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBUVKZFJRCJJKF-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
682.8
MW (Da)
7.02
ALogP
9
HBA
4
HBD
146.2
PSA (Ų)
0.06
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 8.77 | 8.77 | 1.7 | 2 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.81 | 7.81 | 15.6 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.81 | 7.81 | 15.6 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | IC50 | = | 1.71 | nM | 8.77 | Inhibition of wild type BRAF (unknown origin) | 37875056 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 1.71 | nM | 8.77 | Inhibition of BRAF V600E mutant (unknown origin) | 37875056 |
| Histone deacetylase 6 | IC50 | = | 15.59 | nM | 7.81 | Inhibition of HDAC6 (unknown origin) | 37875056 |
| Histone deacetylase 1 | IC50 | = | 15.59 | nM | 7.81 | Inhibition of HDAC1 (unknown origin) | 37875056 |
| HCT-116 | IC50 | = | 310.0 | nM | 6.51 | Antiproliferative activity against human HCT-116 cells | 37875056 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37875056 | 10.1016/j.ejmech.2023.115879 | Serine/threonine-protein kinase B-raf | 2 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | HCT-116 | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | Histone deacetylase 6 | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | Histone deacetylase 1 | 1 |
Data from ChEMBL 36 via Core Engine