Compound Detail
CHEMBL1907089
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Basic Information
| ChEMBL ID | CHEMBL1907089 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XAPVAKKLQGLNOY-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
6
PK Parameters
20
Publications
0
Known Names
Molecular Properties
432.4
MW (Da)
2.26
ALogP
4
HBA
2
HBD
64.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phospholipase D2 CHEMBL2734 | IC50 | 6.45 | 6.45 | 355.0 | 2 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.75 | 4.75 | 17600.0 | 1 |
| Phospholipase D1 CHEMBL2536 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 34.6 | ng.hr.mL-1 | Mus musculus |
| AUC | 1993.59 | ng.hr.mL-1 | Mus musculus |
| CL | 17.8 | mL.min-1.kg-1 | Homo sapiens |
| CL | 60.9 | mL.min-1.kg-1 | Rattus norvegicus |
| Fu | 0.03 | - | Homo sapiens |
| Fu | 0.05 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phospholipase D2 | IC50 | = | 355.0 | nM | 6.45 | Inhibition of GFP-tagged PLD2 in human HEK293 cells assessed as deuterated 1-but... | 23445448 |
| Phospholipase D2 | IC50 | = | 355.0 | nM | 6.45 | Inhibition of PLD2 (unknown origin) | 30528979 |
| Cytochrome P450 2D6 | IC50 | = | 7900.0 | nM | 5.1 | Inhibition of CYP2D6 (unknown origin) | 23445448 |
| Cytochrome P450 3A4 | IC50 | = | 17600.0 | nM | 4.75 | Inhibition of CYP3A4 (unknown origin) | 23445448 |
| Phospholipase D1 | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of PLD1 (unknown origin) | 30528979 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23445448 | 10.1021/jm301782e | Mus musculus | 4 |
| 23445448 | 10.1021/jm301782e | Liver microsomes | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 23445448 | 10.1021/jm301782e | No relevant target | 2 |
| 23445448 | 10.1021/jm301782e | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 23445448 | 10.1021/jm301782e | Mu-type opioid receptor | 2 |
| 23445448 | 10.1021/jm301782e | Plasma | 2 |
| 23445448 | 10.1021/jm301782e | Phospholipase D2 | 2 |
| 23445448 | 10.1021/jm301782e | Kappa-type opioid receptor | 2 |
| 23445448 | 10.1021/jm301782e | Cytochrome P450 3A4 | 1 |
| 23445448 | 10.1021/jm301782e | Cytochrome P450 2C9 | 1 |
| 23445448 | 10.1021/jm301782e | Cytochrome P450 1A2 | 1 |
| 23445448 | 10.1021/jm301782e | Cytochrome P450 2D6 | 1 |
| 23445448 | 10.1021/jm301782e | ADMET | 1 |
| 23445448 | 10.1021/jm301782e | Phospholipase D1 | 1 |
| 23445448 | 10.1021/jm301782e | Unchecked | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| 30528979 | 10.1016/j.bmcl.2018.10.033 | Phospholipase D1 | 1 |
| 30528979 | 10.1016/j.bmcl.2018.10.033 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine