Compound Detail
CHEMBL4203455
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COC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)c1
Basic Information
| ChEMBL ID | CHEMBL4203455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFVLCIHOPGYKNE-FQEVSTJZSA-N |
2
Targets
3
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
622.7
MW (Da)
5.74
ALogP
9
HBA
1
HBD
119.5
PSA (Ų)
0.32
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hexokinase-4 CHEMBL3820 | EC50 | 7.3 | 7.05 | 50.0 | 2 |
| INS1(832/13) CHEMBL4483248 | EC50 | 6.31 | 6.31 | 490.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7580.0 | ng.hr.mL-1 | Rattus norvegicus |
| T1/2 | 0.5 | hr | Rattus norvegicus |
| Tmax | 0.58 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hexokinase-4 | EC50 | = | 50.0 | nM | 7.3 | Activation of recombinant human liver glucokinase 2 assessed as assessed as redu... | 28800453 |
| Hexokinase-4 | EC50 | = | 160.0 | nM | 6.8 | Activation of recombinant human liver glucokinase 2 assessed as reduction in NAD... | 28800453 |
| INS1(832/13) | EC50 | = | 490.0 | nM | 6.31 | Cytoprotection in rat INS1(832/13) cells assessed as reduction in streptozocin i... | 28800453 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28800453 | 10.1016/j.ejmech.2017.07.051 | Mus musculus | 8 |
| 28800453 | 10.1016/j.ejmech.2017.07.051 | Hexokinase-4 | 4 |
| 28800453 | 10.1016/j.ejmech.2017.07.051 | Rattus norvegicus | 3 |
| 28800453 | 10.1016/j.ejmech.2017.07.051 | INS1(832/13) | 2 |
| 28800453 | 10.1016/j.ejmech.2017.07.051 | Hepatocyte | 1 |
Data from ChEMBL 36 via Core Engine