Compound Detail
CHEMBL4094511
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CN1C(=O)CCC1c1cc2[nH]c(-c3ccc(C(F)(F)F)cn3)cc2cc1Oc1ccc(C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL4094511 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHOGBCDXUIDCPY-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
495.5
MW (Da)
6.03
ALogP
4
HBA
2
HBD
95.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hexokinase-4 CHEMBL3820 | EC50 | 8.02 | 7.82 | 9.6 | 2 |
| Hexokinase-4 CHEMBL3882 | EC50 | 6.14 | 5.91 | 728.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hexokinase-4 | EC50 | = | 9.6 | nM | 8.02 | Activation of recombinant human glucokinase assessed as conversion of D-glucose ... | 28284804 |
| Hexokinase-4 | EC50 | = | 24.0 | nM | 7.62 | Activation of recombinant human glucokinase assessed as conversion of D-glucose ... | 28284804 |
| Hexokinase-4 | EC50 | = | 728.0 | nM | 6.14 | Activation of glucokinase in primary rat hepatocytes assessed as increase in D-2... | 28284804 |
| Hexokinase-4 | EC50 | = | 2111.0 | nM | 5.68 | 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 | 6 |
| 28284804 | 10.1016/j.bmcl.2016.10.085 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine