Compound Detail

CHEMBL1213142

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C=Cc1ccc(C(=O)NCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1213142
Phase	Preclinical
Structure Type	MOL
InChI Key	RXEMEYIKURNJLE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

390.5

MW (Da)

3.04

ALogP

HBA

HBD

70.1

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phospholipase D1 CHEMBL2536	IC50	7.1	6.685	79.0	2
Phospholipase D2 CHEMBL2734	IC50	5.85	5.785	1400.0	2
Phospholipase D1 CHEMBL3308939	IC50	5.72	5.72	1900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phospholipase D1	IC50	=	79.0	nM	7.1	Inhibition of PLD1 in human Calu-1 cells assessed as decrease in phosphatidylbut...	19136975
Phospholipase D1	IC50	=	540.0	nM	6.27	Inhibition of human PLD1 assessed as release of methyl-[3H]choline from choline-...	19136975
Phospholipase D2	IC50	=	1400.0	nM	5.85	Inhibition of GFP-tagged human PLD2 expressed in human HEK293 cells assessed as ...	19136975
Phospholipase D2	IC50	=	1900.0	nM	5.72	Inhibition of human PLD2 assessed as release of methyl-[3H]choline from choline-...	19136975
Phospholipase D1	IC50	=	1900.0	nM	5.72	Inhibition of N-terminally truncated rat PLD1 assessed as release of methyl-[3H]...	19136975

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