Compound Detail
CHEMBL4634268
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Basic Information
| ChEMBL ID | CHEMBL4634268 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GIJPBJLOHMBSSM-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
30
PK Parameters
10
Publications
0
Known Names
Molecular Properties
369.3
MW (Da)
5.08
ALogP
4
HBA
0
HBD
52.3
PSA (Ų)
0.60
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.89
IC50 2 meas. best 4.92
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1611.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1079.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2196.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 6974.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 11613.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 3741.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 6910.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 5171.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 10064.0 | ng.hr.mL-1 | Mus musculus |
| CL | 5.12 | mL.min-1.g-1 | Mus musculus |
| CL | 8.33 | mL.min-1.g-1 | Homo sapiens |
| CL | 7.82 | mL.min-1.g-1 | Canis lupus familiaris |
| CL | 7.02 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 10.3 | mL.min-1.kg-1 | Mus musculus |
| CL | 15.3 | mL.min-1.kg-1 | Mus musculus |
| CL | 7.57 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 3696.38 | nM | Mus musculus |
| Cmax | 4116.12 | nM | Mus musculus |
| Cmax | 4841.85 | nM | Mus musculus |
| Cmax | 6339.36 | nM | Mus musculus |
| Cmax | 9445.41 | nM | Mus musculus |
| Cmax | 5250.76 | nM | Mus musculus |
| Cmax | 9429.16 | nM | Mus musculus |
| Cmax | 7571.49 | nM | Mus musculus |
| Cmax | 11002.49 | nM | Mus musculus |
| F | 86.5 | % | Mus musculus |
| F | 100.0 | % | Mus musculus |
| F | 34.1 | % | Mus musculus |
| F | 85.8 | % | Mus musculus |
| F | 95.8 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Utrophin | EC50 | = | 1280.0 | nM | 5.89 | Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulat... | 32551645 |
| Utrophin | EC50 | = | 1280.0 | nM | 5.89 | Modulation of human utrophinA expressed in mouse H2K-mdx utrnA-luc cells assesse... | 33335663 |
| Unchecked | IC50 | = | 12100.0 | nM | 4.92 | Inhibition of firefly luciferase activity using ATP as substrate preincubated fo... | 33335663 |
| HepG2 | IC50 | = | 58400.0 | nM | 4.23 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... | 33335663 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32551645 | 10.1021/acs.jmedchem.0c00807 | ADMET | 122 |
| 32551645 | 10.1021/acs.jmedchem.0c00807 | HepaRG | 12 |
| 33335663 | 10.1021/acsmedchemlett.0c00405 | ADMET | 5 |
| 32551645 | 10.1021/acs.jmedchem.0c00807 | No relevant target | 2 |
| 32551645 | 10.1021/acs.jmedchem.0c00807 | Unchecked | 2 |
| 33335663 | 10.1021/acsmedchemlett.0c00405 | No relevant target | 2 |
| 32551645 | 10.1021/acs.jmedchem.0c00807 | Utrophin | 1 |
| 33335663 | 10.1021/acsmedchemlett.0c00405 | Utrophin | 1 |
| 33335663 | 10.1021/acsmedchemlett.0c00405 | Unchecked | 1 |
| 33335663 | 10.1021/acsmedchemlett.0c00405 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine