Compound Detail

CHEMBL450678

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Cc1ccc(C(=O)/C=C/c2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL450678
Phase	Preclinical
Structure Type	MOL
InChI Key	SSXZWAYXQSKEMV-FMIVXFBMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

222.3

MW (Da)

3.89

ALogP

HBA

HBD

17.1

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 7.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 1B1 CHEMBL4878	IC50	7.51	7.51	31.0	1
Entamoeba histolytica CHEMBL612853	IC50	5.32	5.32	4830.0	1
Plasmodium falciparum CHEMBL364	IC50	4.94	4.935	11500.0	2
Protein kinase Pfmrk CHEMBL4090	IC50	4.7	4.7	20000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 1B1	IC50	=	31.0	nM	7.51	Inhibition of human recombinant CYP1B1 assessed as fluorescence of resorufin	37315474
Entamoeba histolytica	IC50	=	4830.0	nM	5.32	Antiamnesic activity against Entamoeba histolytica HM1:IMSS after 72 hrs by micr...	22658085
Plasmodium falciparum	IC50	=	11500.0	nM	4.94	Antimalarial activity after 24 hrs against chloroquine-resistant Plasmodium falc...	19250824
Plasmodium falciparum	IC50	=	11700.0	nM	4.93	Antimalarial activity after 24 hrs against chloroquine-sensitive Plasmodium falc...	19250824
Protein kinase Pfmrk	IC50	=	20000.0	nM	4.7	Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia ...	19250824

PubMed	DOI	Target Context	# Activities
22658085	10.1016/j.ejmech.2012.03.049	HepG2	5
19250824	10.1016/j.bmcl.2009.02.042	Plasmodium falciparum	2
23229055	10.1016/j.ejmech.2012.10.038	Dickeya chrysanthemi	1
37315474	10.1016/j.ejmech.2023.115552	Cytochrome P450 1B1	1
23229055	10.1016/j.ejmech.2012.10.038	Bacillus thuringiensis	1
23229055	10.1016/j.ejmech.2012.10.038	Bacillus pumilus	1
23229055	10.1016/j.ejmech.2012.10.038	Klebsiella pneumoniae	1
23229055	10.1016/j.ejmech.2012.10.038	Staphylococcus aureus	1
23229055	10.1016/j.ejmech.2012.10.038	Pseudomonas aeruginosa	1
23229055	10.1016/j.ejmech.2012.10.038	Radical scavenging activity	1
23229055	10.1016/j.ejmech.2012.10.038	Athelia rolfsii	1
23229055	10.1016/j.ejmech.2012.10.038	Rhizoctonia solani	1
19250824	10.1016/j.bmcl.2009.02.042	Protein kinase Pfmrk	1
23229055	10.1016/j.ejmech.2012.10.038	Xanthomonas oryzae	1
22658085	10.1016/j.ejmech.2012.03.049	Entamoeba histolytica	1
22658085	10.1016/j.ejmech.2012.03.049	Unchecked	1
21112783	10.1016/j.bmcl.2010.10.063	ADMET	1
21112783	10.1016/j.bmcl.2010.10.063	Unchecked	1
19883086	10.1021/jm901278z	Unchecked	1
19250824	10.1016/j.bmcl.2009.02.042	Unchecked	1

Data from ChEMBL 36 via Core Engine