Compound Detail
CHEMBL3421735
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
CC(C)Cn1cc(C#N)c2cc(S(=O)(=O)c3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
Basic Information
| ChEMBL ID | CHEMBL3421735 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTMZMKMCPQYOPV-QFIPXVFZSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
450.6
MW (Da)
3.69
ALogP
6
HBA
2
HBD
104.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 CHEMBL3421524 | IC50 | 6.49 | 6.49 | 321.0 | 1 |
| 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 CHEMBL2331053 | IC50 | 4.61 | 4.515 | 24700.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 | IC50 | = | 321.0 | nM | 6.49 | Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate a... | 25849762 |
| 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 | IC50 | = | 24700.0 | nM | 4.61 | Inhibition of PFKFB3 in human A549 cells assessed as decrease in lactate secreti... | 25849762 |
| 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 | IC50 | = | 37700.0 | nM | 4.42 | Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate a... | 25849762 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25849762 | 10.1021/acs.jmedchem.5b00352 | 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 | 3 |
| 25849762 | 10.1021/acs.jmedchem.5b00352 | Unchecked | 2 |
| 25849762 | 10.1021/acs.jmedchem.5b00352 | 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 | 1 |
| 25849762 | 10.1021/acs.jmedchem.5b00352 | 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2 | 1 |
| 25849762 | 10.1021/acs.jmedchem.5b00352 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine