Compound Detail
CHEMBL398567
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Basic Information
| ChEMBL ID | CHEMBL398567 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LHABRXRGDLASIH-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
5
PK Parameters
9
Publications
0
Known Names
Molecular Properties
421.5
MW (Da)
3.02
ALogP
4
HBA
3
HBD
85.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phospholipase D1 CHEMBL2536 | IC50 | 9.0 | 8.51 | 1.0 | 2 |
| Phospholipase D2 CHEMBL2734 | IC50 | 7.77 | 7.33 | 17.0 | 3 |
| Phospholipase D1 CHEMBL3308939 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 434.12 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 36.33 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 363.0 | nM | Rattus norvegicus |
| F | 18.5 | % | Rattus norvegicus |
| T1/2 | 5.57 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phospholipase D1 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of PLD1 in human Calu-1 cells assessed as decrease in phosphatidylbut... | 19136975 |
| Phospholipase D1 | IC50 | = | 9.5 | nM | 8.02 | Inhibition of human PLD1 assessed as release of methyl-[3H]choline from choline-... | 19136975 |
| Phospholipase D2 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of human PLD2 assessed as release of methyl-[3H]choline from choline-... | 19136975 |
| Phospholipase D2 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of PLD2 | 17317170 |
| Phospholipase D1 | IC50 | = | 33.0 | nM | 7.48 | Inhibition of N-terminally truncated rat PLD1 assessed as release of methyl-[3H]... | 19136975 |
| Phospholipase D2 | IC50 | = | 300.0 | nM | 6.52 | Inhibition of GFP-tagged human PLD2 expressed in human HEK293 cells assessed as ... | 19136975 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17317170 | 10.1016/j.bmcl.2007.01.059 | Rattus norvegicus | 5 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 4 |
| 19136975 | 10.1038/nchembio.140 | Phospholipase D1 | 3 |
| 19136975 | 10.1038/nchembio.140 | Phospholipase D2 | 2 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 17317170 | 10.1016/j.bmcl.2007.01.059 | Phospholipase D2 | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/EOS300108 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine