Compound Detail
CHEMBL4794107
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Basic Information
| ChEMBL ID | CHEMBL4794107 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SITNTKTWRALOFE-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
13
PK Parameters
13
Publications
0
Known Names
Molecular Properties
365.3
MW (Da)
3.40
ALogP
5
HBA
1
HBD
55.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.28
EC50 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 7.4 | 7.4 | 40.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.28 | 6.855 | 52.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.73 | 4.73 | 18500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 61740.77 | ng.hr.mL-1 | Mus musculus |
| AUC | 9900.44 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 73796.66 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 3.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 52.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 12500.0 | nM | Rattus norvegicus |
| Cmax | 29000.0 | nM | Mus musculus |
| F | 63.0 | % | Rattus norvegicus |
| T1/2 | 2.3 | hr | Mus musculus |
| T1/2 | 2.0 | hr | Mus musculus |
| T1/2 | 11.2 | hr | Rattus norvegicus |
| Tmax | 1.0 | hr | Mus musculus |
| Tmax | 4.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 40.0 | nM | 7.4 | Antiplasmodial activity against Plasmodium falciparum 3D7 infected in RBC assess... | 27127993 |
| Unchecked | IC50 | = | 52.0 | nM | 7.28 | Inhibition of N-terminal His6-tagged Plasmodium falciparum DHODH expressed in Es... | 27127993 |
| Unchecked | IC50 | = | 370.0 | nM | 6.43 | Inhibition of N-terminal His6-tagged Plasmodium vivax DHODH expressed in Escheri... | 27127993 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of human ERG by patch clamp electrophysiology assay | 27127993 |
| Cytochrome P450 2D6 | IC50 | = | 5900.0 | nM | 5.23 | Inhibition of CYP2D6 in human liver microsomes using isoform-specific probe subs... | 27127993 |
| Cytochrome P450 2C9 | IC50 | = | 18500.0 | nM | 4.73 | Inhibition of CYP2C9 in human liver microsomes using isoform-specific probe subs... | 27127993 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27127993 | 10.1021/acs.jmedchem.6b00275 | ADMET | 30 |
| 27127993 | 10.1021/acs.jmedchem.6b00275 | Plasmodium falciparum | 8 |
| 27127993 | 10.1021/acs.jmedchem.6b00275 | No relevant target | 5 |
| 27127993 | 10.1021/acs.jmedchem.6b00275 | Unchecked | 3 |
| 27127993 | 10.1021/acs.jmedchem.6b00275 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 3 |
| 27127993 | 10.1021/acs.jmedchem.6b00275 | Cytochrome P450 2C19 | 1 |
| 27127993 | 10.1021/acs.jmedchem.6b00275 | Cytochrome P450 2C9 | 1 |
| 27127993 | 10.1021/acs.jmedchem.6b00275 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 27127993 | 10.1021/acs.jmedchem.6b00275 | Cytochrome P450 1A2 | 1 |
| 27127993 | 10.1021/acs.jmedchem.6b00275 | Cytochrome P450 2B6 | 1 |
| 27127993 | 10.1021/acs.jmedchem.6b00275 | Cytochrome P450 2C8 | 1 |
| 27127993 | 10.1021/acs.jmedchem.6b00275 | Cytochrome P450 2D6 | 1 |
| 27127993 | 10.1021/acs.jmedchem.6b00275 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine