Compound Detail
CHEMBL4647401
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CC1(NC(=O)COc2cccc(-c3nc4c(c(Nc5ccc(-c6cn[nH]c6)cc5)n3)CN(C3CCC3)CC4)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL4647401 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXZVJTRRPOHKJF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
16
PK Parameters
15
Publications
0
Known Names
Molecular Properties
549.7
MW (Da)
5.24
ALogP
7
HBA
3
HBD
108.1
PSA (Ų)
0.26
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier family 2, facilitated glucose transporter member 3 CHEMBL5215 | IC50 | 6.75 | 6.75 | 179.0 | 1 |
| Solute carrier family 2, facilitated glucose transporter member 1 CHEMBL2535 | IC50 | 6.62 | 6.62 | 242.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5890.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 6813.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 40.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 37.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 4593.58 | nM | Mus musculus |
| Cmax | 3047.23 | nM | Rattus norvegicus |
| F | 45.4 | % | Mus musculus |
| F | 49.4 | % | Rattus norvegicus |
| F | 19.0 | % | Canis lupus familiaris |
| F | 29.0 | % | Canis lupus familiaris |
| T1/2 | 1.167 | hr | Mus musculus |
| T1/2 | 0.785 | hr | Mus musculus |
| T1/2 | 2.59 | hr | Rattus norvegicus |
| T1/2 | 1.05 | hr | Rattus norvegicus |
| T1/2 | 0.9667 | hr | Canis lupus familiaris |
| T1/2 | 1.933 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Solute carrier family 2, facilitated glucose transporter member 3 | IC50 | = | 179.0 | nM | 6.75 | Inhibition of GLUT3 in SLC2A1-deficient human DLD1 cells assessed as reduction i... | 32282207 |
| Solute carrier family 2, facilitated glucose transporter member 1 | IC50 | = | 242.0 | nM | 6.62 | Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP l... | 32282207 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32282207 | 10.1021/acs.jmedchem.9b02153 | ADMET | 29 |
| 32282207 | 10.1021/acs.jmedchem.9b02153 | No relevant target | 3 |
| 32282207 | 10.1021/acs.jmedchem.9b02153 | Solute carrier family 2, facilitated glucose transporter member 1 | 1 |
| 32282207 | 10.1021/acs.jmedchem.9b02153 | Solute carrier family 2, facilitated glucose transporter member 3 | 1 |
| 32282207 | 10.1021/acs.jmedchem.9b02153 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| - | 10.6019/CHEMBL5724796 | Casein kinase I isoform delta | 1 |
| - | 10.6019/CHEMBL5724796 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5724796 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5724796 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5724796 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5724796 | Fibroblast growth factor receptor 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Peregrin | 1 |
| - | 10.6019/CHEMBL5724796 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5724796 | Bromodomain-containing protein 4 | 1 |
Data from ChEMBL 36 via Core Engine