Compound Detail
CHEMBL1213068
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Basic Information
| ChEMBL ID | CHEMBL1213068 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | INMSGESUKZJUQI-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
466.5
MW (Da)
4.02
ALogP
6
HBA
2
HBD
87.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phospholipase D1 CHEMBL2536 | IC50 | 7.7 | 7.14 | 20.0 | 2 |
| Phospholipase D2 CHEMBL2734 | IC50 | 6.22 | 6.11 | 600.0 | 2 |
| Phospholipase D1 CHEMBL3308939 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phospholipase D1 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of PLD1 in human Calu-1 cells assessed as decrease in phosphatidylbut... | 19136975 |
| Phospholipase D1 | IC50 | = | 260.0 | nM | 6.58 | Inhibition of human PLD1 assessed as release of methyl-[3H]choline from choline-... | 19136975 |
| Phospholipase D2 | IC50 | = | 600.0 | nM | 6.22 | Inhibition of human PLD2 assessed as release of methyl-[3H]choline from choline-... | 19136975 |
| Phospholipase D2 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of GFP-tagged human PLD2 expressed in human HEK293 cells assessed as ... | 19136975 |
| Phospholipase D1 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of N-terminally truncated rat PLD1 assessed as release of methyl-[3H]... | 19136975 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19136975 | 10.1038/nchembio.140 | Phospholipase D1 | 3 |
| 19136975 | 10.1038/nchembio.140 | Phospholipase D2 | 2 |
Data from ChEMBL 36 via Core Engine