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Compound Detail

CHEMBL492797

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O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL492797
Phase Preclinical
Structure Type MOL
InChI Key IXLLRNNFUYEADZ-UHFFFAOYSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
3.55
ALogP
4
HBA
2
HBD
70.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26N4O2
MW 414.51
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.37

Activity Summary

IC50 11 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phospholipase D1
CHEMBL2536
 IC50 7.68 7.446 21.0 5
Phospholipase D2
CHEMBL2734
 IC50 6.62 6.5 240.0 5
Phospholipase D1
CHEMBL3308939
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phospholipase D1 IC50 = 21.0 nM 7.68 Inhibition of human PLD1 in Calu1 cells 19268584
Phospholipase D1 IC50 = 21.0 nM 7.68 Inhibition of PLD1 in human Calu-1 cells assessed as decrease in phosphatidylbut... 19136975
Phospholipase D1 IC50 = 21.0 nM 7.68 Cell-Based Assay: The ability of representative disclosed to block influenza inf... -
Phospholipase D1 IC50 = 80.0 nM 7.1 In Vitro Activity Assay: In vitro PLD activity is measured with an exogenous sub... -
Phospholipase D1 IC50 = 81.0 nM 7.09 Inhibition of human PLD1 assessed as release of methyl-[3H]choline from choline-... 19136975
Phospholipase D2 IC50 = 240.0 nM 6.62 Inhibition of human PLD2 assessed as release of methyl-[3H]choline from choline-... 19136975
Phospholipase D2 IC50 = 240.0 nM 6.62 In Vitro Activity Assay: In vitro PLD activity is measured with an exogenous sub... -
Phospholipase D2 IC50 = 380.0 nM 6.42 Inhibition of GFP-labelled human PLD2 HEK293 cells 19268584
Phospholipase D2 IC50 = 380.0 nM 6.42 Inhibition of GFP-tagged human PLD2 expressed in human HEK293 cells assessed as ... 19136975
Phospholipase D2 IC50 = 380.0 nM 6.42 Cell-Based Assay: The ability of representative disclosed to block influenza inf... -
Phospholipase D1 IC50 = 1000.0 nM 6.0 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 7
19136975 10.1038/nchembio.140 Phospholipase D2 5
19268584 10.1016/j.bmcl.2009.02.057 Unchecked 1
19268584 10.1016/j.bmcl.2009.02.057 Phospholipase D1 1
19268584 10.1016/j.bmcl.2009.02.057 Phospholipase D2 1
19299128 10.1016/j.bmcl.2009.02.125 Unchecked 1

Data from ChEMBL 36 via Core Engine