Compound Detail
CHEMBL2325485
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL2325485 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MCDNCMGVHBZICR-SFHVURJKSA-N |
5
Targets
7
Activities
1
Assay Types
6
PK Parameters
15
Publications
0
Known Names
Molecular Properties
485.4
MW (Da)
3.30
ALogP
4
HBA
2
HBD
64.7
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phospholipase D1 CHEMBL2536 | IC50 | 8.22 | 7.77 | 6.0 | 2 |
| Phospholipase D2 CHEMBL2734 | IC50 | 7.7 | 7.39 | 20.0 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.03 | 5.03 | 9400.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.88 | 4.88 | 13300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 233.01 | ng.hr.mL-1 | Mus musculus |
| AUC | 23543.35 | ng.hr.mL-1 | Mus musculus |
| CL | 19.1 | mL.min-1.kg-1 | Homo sapiens |
| CL | 61.8 | mL.min-1.kg-1 | Rattus norvegicus |
| Fu | 0.01 | - | Homo sapiens |
| Fu | 0.03 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phospholipase D1 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of PLD1 in human Calu-1 cells assessed as deuterated 1-butanol incorp... | 23445448 |
| Phospholipase D2 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of GFP-tagged PLD2 in human HEK293 cells assessed as deuterated 1-but... | 23445448 |
| Phospholipase D1 | IC50 | = | 48.0 | nM | 7.32 | Inhibition of PLD1 (unknown origin) assessed as release of [methyl-3H] from [cho... | 23445448 |
| Phospholipase D2 | IC50 | = | 84.0 | nM | 7.08 | Inhibition of PLD2 (unknown origin) assessed as release of [methyl-3H] from [cho... | 23445448 |
| Cytochrome P450 3A4 | IC50 | = | 6800.0 | nM | 5.17 | Inhibition of CYP3A4 (unknown origin) | 23445448 |
| Cytochrome P450 2D6 | IC50 | = | 9400.0 | nM | 5.03 | Inhibition of CYP2D6 (unknown origin) | 23445448 |
| Cytochrome P450 2C9 | IC50 | = | 13300.0 | nM | 4.88 | Inhibition of CYP2C9 (unknown origin) | 23445448 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23445448 | 10.1021/jm301782e | Mus musculus | 4 |
| 23445448 | 10.1021/jm301782e | Phospholipase D2 | 3 |
| 23445448 | 10.1021/jm301782e | Phospholipase D1 | 3 |
| 23445448 | 10.1021/jm301782e | Mu-type opioid receptor | 2 |
| 23445448 | 10.1021/jm301782e | Kappa-type opioid receptor | 2 |
| 23445448 | 10.1021/jm301782e | Plasma | 2 |
| 23445448 | 10.1021/jm301782e | Liver microsomes | 2 |
| 23445448 | 10.1021/jm301782e | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 23445448 | 10.1021/jm301782e | No relevant target | 2 |
| 23445448 | 10.1021/jm301782e | U-87 MG | 1 |
| 23445448 | 10.1021/jm301782e | ADMET | 1 |
| 23445448 | 10.1021/jm301782e | Cytochrome P450 2D6 | 1 |
| 23445448 | 10.1021/jm301782e | Cytochrome P450 3A4 | 1 |
| 23445448 | 10.1021/jm301782e | Cytochrome P450 2C9 | 1 |
| 23445448 | 10.1021/jm301782e | Cytochrome P450 1A2 | 1 |
Data from ChEMBL 36 via Core Engine