Compound Detail

CHEMBL390381

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CN(C)c1ccc(/C=C/C(=O)c2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL390381
Phase	Preclinical
Structure Type	MOL
InChI Key	PDKPRWFMRVBCOB-JLHYYAGUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

251.3

MW (Da)

3.65

ALogP

HBA

HBD

20.3

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 2 meas. best 5.33

EC50 1 meas. best 4.13

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclooxygenase CHEMBL2095157	IC50	5.33	5.33	4700.0	1
Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312	IC50	5.33	5.33	4700.0	1
Trypanosoma cruzi CHEMBL368	EC50	4.13	4.13	73200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclooxygenase	IC50	=	4700.0	nM	5.33	Inhibition of cyclooxygenase in rat RBL1 cells	-
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	4700.0	nM	5.33	Inhibition of 5-lipoxygenase in rat RBL1 cells	-
Trypanosoma cruzi	EC50	=	73200.0	nM	4.13	Antitrypanosomal activity against Trypanosoma cruzi Y trypomastigotes infected i...	31000155

PubMed	DOI	Target Context	# Activities
17007965	10.1016/j.ejmech.2006.08.012	Candida albicans	3
-	10.1007/s00044-010-9342-1	NON-PROTEIN TARGET	3
17276682	10.1016/j.bmcl.2006.12.112	Mycobacterium tuberculosis	2
18584918	10.1016/j.ejmech.2008.05.010	Staphylococcus aureus	2
18584918	10.1016/j.ejmech.2008.05.010	Escherichia coli	1
-	10.1007/s00044-010-9342-1	Radical scavenging activity	1
-	10.1007/s00044-013-0745-7	Cyclooxygenase	1
-	10.1007/s00044-013-0745-7	Polyunsaturated fatty acid 5-lipoxygenase	1
31000155	10.1016/j.bmcl.2019.04.020	Trypanosoma cruzi	1
31000155	10.1016/j.bmcl.2019.04.020	L929	1
31000155	10.1016/j.bmcl.2019.04.020	Unchecked	1

Data from ChEMBL 36 via Core Engine