Compound Detail
CHEMBL3422654
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Basic Information
| ChEMBL ID | CHEMBL3422654 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | COLOVWUHIINYEF-HNNXBMFYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
351.4
MW (Da)
1.67
ALogP
6
HBA
5
HBD
150.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 CHEMBL2331053 | IC50 | 6.24 | 6.24 | 575.0 | 1 |
| Arsenite methyltransferase CHEMBL4295950 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Histone-lysine N-methyltransferase NSD2 CHEMBL3108645 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2 CHEMBL3421525 | IC50 | 4.57 | 4.57 | 26900.0 | 1 |
| 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 CHEMBL3421524 | IC50 | 4.29 | 4.29 | 51100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 | IC50 | = | 575.0 | nM | 6.24 | Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate a... | 25849762 |
| Arsenite methyltransferase | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of human AS3MT using NaAsO2 as substrate preincubated for 30 minutes ... | 30170942 |
| Histone-lysine N-methyltransferase NSD2 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of full-length NSD2 (unknown origin) using HeLa oligonucleosome as su... | 30170942 |
| 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2 | IC50 | = | 26900.0 | nM | 4.57 | Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate a... | 25849762 |
| 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 | IC50 | = | 51100.0 | nM | 4.29 | Inhibition of recombinant human PFKFB1 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 | 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 |
| 30170942 | 10.1016/j.bmcl.2018.08.012 | Arsenite methyltransferase | 1 |
| 30170942 | 10.1016/j.bmcl.2018.08.012 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 1 |
| 30170942 | 10.1016/j.bmcl.2018.08.012 | Histone-lysine N-methyltransferase NSD2 | 1 |
Data from ChEMBL 36 via Core Engine