Compound Detail
CHEMBL1213100
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O=C(c1ccc(F)cc1)N(CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)C(=O)c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL1213100 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHRKLVVTDBQKSK-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
504.5
MW (Da)
4.23
ALogP
5
HBA
1
HBD
78.4
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phospholipase D1 CHEMBL2536 | IC50 | 7.32 | 6.585 | 48.0 | 2 |
| Phospholipase D2 CHEMBL2734 | IC50 | 6.33 | 5.995 | 470.0 | 2 |
| Phospholipase D1 CHEMBL3308939 | IC50 | 6.06 | 6.06 | 870.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phospholipase D1 | IC50 | = | 48.0 | nM | 7.32 | Inhibition of PLD1 in human Calu-1 cells assessed as decrease in phosphatidylbut... | 19136975 |
| Phospholipase D2 | IC50 | = | 470.0 | nM | 6.33 | Inhibition of GFP-tagged human PLD2 expressed in human HEK293 cells assessed as ... | 19136975 |
| Phospholipase D1 | IC50 | = | 870.0 | nM | 6.06 | Inhibition of N-terminally truncated rat PLD1 assessed as release of methyl-[3H]... | 19136975 |
| Phospholipase D1 | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of human PLD1 assessed as release of methyl-[3H]choline from choline-... | 19136975 |
| Phospholipase D2 | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of human PLD2 assessed as release of methyl-[3H]choline from choline-... | 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