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Compound Detail

CHEMBL492572

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C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL492572
Phase Preclinical
Structure Type MOL
InChI Key DRIMIUYGTDAQOX-KRWDZBQOSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

463.0
MW (Da)
4.59
ALogP
4
HBA
2
HBD
70.1
PSA (Ų)
0.46
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 C26H27ClN4O2
MW 462.98
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.49

Activity Summary

IC50 9 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phospholipase D1
CHEMBL2536
 IC50 7.96 7.65 11.0 4
Phospholipase D1
CHEMBL3308939
 IC50 6.48 6.48 331.0 1
Phospholipase D2
CHEMBL2734
 IC50 6.03 5.89 933.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phospholipase D1 IC50 = 11.0 nM 7.96 Inhibition of PLD1 in human Calu-1 cells assessed as decrease in phosphatidylbut... 19136975
Phospholipase D1 IC50 = 11.0 nM 7.96 Inhibition of PLD1 in human calu1 cells 20735042
Phospholipase D1 IC50 = 46.0 nM 7.34 Inhibition of human PLD1 in Calu1 cells 19268584
Phospholipase D1 IC50 = 46.0 nM 7.34 Inhibition of human PLD1 assessed as release of methyl-[3H]choline from choline-... 19136975
Phospholipase D1 IC50 = 331.0 nM 6.48 Inhibition of N-terminally truncated rat PLD1 assessed as release of methyl-[3H]... 19136975
Phospholipase D2 IC50 = 933.0 nM 6.03 Inhibition of GFP-labelled human PLD2 HEK293 cells 19268584
Phospholipase D2 IC50 = 933.0 nM 6.03 Inhibition of human PLD2 assessed as release of methyl-[3H]choline from choline-... 19136975
Phospholipase D2 IC50 = 1800.0 nM 5.75 Inhibition of GFP-tagged human PLD2 expressed in human HEK293 cells assessed as ... 19136975
Phospholipase D2 IC50 = 1800.0 nM 5.75 Inhibition of human GST-tagged PLD2A in human HEK293 cells 20735042

Literature References

PubMed DOI Target Context # Activities
19136975 10.1038/nchembio.140 Phospholipase D1 12
19136975 10.1038/nchembio.140 Phospholipase D2 8
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
19268584 10.1016/j.bmcl.2009.02.057 Phospholipase D1 1
19268584 10.1016/j.bmcl.2009.02.057 Unchecked 1
19268584 10.1016/j.bmcl.2009.02.057 Phospholipase D2 1
19136975 10.1038/nchembio.140 Unchecked 1
20735042 10.1021/jm100814g Phospholipase D1 1
20735042 10.1021/jm100814g Phospholipase D2 1
20735042 10.1021/jm100814g Unchecked 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine