Compound Detail
CHEMBL4638592
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Basic Information
| ChEMBL ID | CHEMBL4638592 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNCZMYLRBLYUPR-UHFFFAOYSA-N |
3
Targets
8
Activities
2
Assay Types
30
PK Parameters
12
Publications
0
Known Names
Molecular Properties
319.3
MW (Da)
4.20
ALogP
4
HBA
0
HBD
52.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 6.91
IC50 2 meas. best 6.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.94 | 6.94 | 115.0 | 1 |
| Utrophin CHEMBL4523230 | EC50 | 6.91 | 6.57 | 124.0 | 4 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | EC50 | 5.03 | 4.665 | 9300.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 431.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 226.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 510.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1663.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 444.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1569.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1157.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 513.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1622.0 | ng.hr.mL-1 | Mus musculus |
| CL | 16.0 | mL.min-1.g-1 | Mus musculus |
| CL | 3.62 | mL.min-1.g-1 | Homo sapiens |
| CL | 38.6 | mL.min-1.kg-1 | Mus musculus |
| CL | 73.5 | mL.min-1.kg-1 | Mus musculus |
| CL | 32.7 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1760.27 | nM | Mus musculus |
| Cmax | 1494.03 | nM | Mus musculus |
| Cmax | 1926.27 | nM | Mus musculus |
| Cmax | 2298.99 | nM | Mus musculus |
| Cmax | 1102.52 | nM | Mus musculus |
| Cmax | 1697.62 | nM | Mus musculus |
| Cmax | 1772.79 | nM | Mus musculus |
| Cmax | 936.51 | nM | Mus musculus |
| Cmax | 2305.26 | nM | Mus musculus |
| F | 77.2 | % | Mus musculus |
| F | 39.4 | % | Mus musculus |
| F | 61.6 | % | Mus musculus |
| F | 53.7 | % | Mus musculus |
| F | 45.4 | % | Mus musculus |
| F | 63.7 | % | Mus musculus |
| T1/2 | 1.433 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 115.0 | nM | 6.94 | Inhibition of firefly luciferase activity using ATP as substrate preincubated fo... | 33335663 |
| Utrophin | EC50 | = | 124.0 | nM | 6.91 | Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulat... | 32551645 |
| Utrophin | EC50 | = | 244.0 | nM | 6.61 | Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulat... | 32551645 |
| Utrophin | EC50 | = | 244.0 | nM | 6.61 | Modulation of human utrophinA expressed in mouse H2K-mdx utrnA-luc cells assesse... | 33335663 |
| Utrophin | EC50 | = | 711.0 | nM | 6.15 | Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulat... | 32551645 |
| 5-hydroxytryptamine receptor 2B | EC50 | = | 9300.0 | nM | 5.03 | Antagonist activity at human Gq-coupled 5HT2B receptor expressed in HEK293 cells... | 32551645 |
| 5-hydroxytryptamine receptor 2B | EC50 | = | 50000.0 | nM | 4.3 | Antagonist activity at human Gq-coupled 5HT2B receptor expressed in HEK293 cells... | 32551645 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32551645 | 10.1021/acs.jmedchem.0c00807 | ADMET | 88 |
| 32551645 | 10.1021/acs.jmedchem.0c00807 | HepaRG | 12 |
| 32551645 | 10.1021/acs.jmedchem.0c00807 | Mus musculus | 8 |
| 33335663 | 10.1021/acsmedchemlett.0c00405 | ADMET | 5 |
| 32551645 | 10.1021/acs.jmedchem.0c00807 | Utrophin | 3 |
| 32551645 | 10.1021/acs.jmedchem.0c00807 | Unchecked | 2 |
| 32551645 | 10.1021/acs.jmedchem.0c00807 | 5-hydroxytryptamine receptor 2B | 2 |
| 33335663 | 10.1021/acsmedchemlett.0c00405 | No relevant target | 2 |
| 32551645 | 10.1021/acs.jmedchem.0c00807 | No relevant target | 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