Compound Detail
CHEMBL4083339
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
CN1C(=O)CCC1c1cc2[nH]c(-c3ccc(C(F)(F)F)cn3)cc2cc1Oc1ccc(S(C)(=O)=O)nc1
Basic Information
| ChEMBL ID | CHEMBL4083339 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FHILTRSLURDEKR-UHFFFAOYSA-N |
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
530.5
MW (Da)
5.13
ALogP
6
HBA
1
HBD
105.2
PSA (Ų)
0.38
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hexokinase-4 CHEMBL3820 | EC50 | 8.62 | 7.7333 | 2.4 | 3 |
| Hexokinase-4 CHEMBL3882 | EC50 | 8.6 | 7.575 | 2.5 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hexokinase-4 | EC50 | = | 2.4 | nM | 8.62 | Activation of recombinant human glucokinase assessed as conversion of D-glucose ... | 28284804 |
| Hexokinase-4 | EC50 | = | 2.5 | nM | 8.6 | Activation of glucokinase in rat INS-1 cells assessed as increase in D-2-deoxygl... | 28284804 |
| Hexokinase-4 | EC50 | = | 2.7 | nM | 8.57 | Activation of glucokinase in primary rat hepatocytes assessed as increase in D-2... | 28284804 |
| Hexokinase-4 | EC50 | = | 31.0 | nM | 7.51 | Activation of recombinant human glucokinase assessed as conversion of D-glucose ... | 28284804 |
| Hexokinase-4 | EC50 | = | 86.0 | nM | 7.07 | Activation of recombinant human glucokinase assessed as conversion of D-glucose ... | 28284804 |
| Hexokinase-4 | EC50 | = | 199.0 | nM | 6.7 | Activation of glucokinase in primary rat hepatocytes assessed as increase in D-2... | 28284804 |
| Hexokinase-4 | EC50 | = | 375.0 | nM | 6.43 | Activation of glucokinase in rat INS-1 cells assessed as increase in D-2-deoxygl... | 28284804 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28284804 | 10.1016/j.bmcl.2016.10.085 | Hexokinase-4 | 12 |
Data from ChEMBL 36 via Core Engine