Compound Detail

CHEMBL4090877

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CC(C)=CCC/C(C)=C/CC/C(C)=C/C1Oc2ccc(O)cc2C2=C1C(=O)C=CC2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4090877
Phase	Preclinical
Structure Type	MOL
InChI Key	PGSYPJYTEFLFCP-RKACFXBMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

418.5

MW (Da)

6.03

ALogP

HBA

HBD

63.6

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.77	5.625	1700.0	2
Plasmodium falciparum CHEMBL364	IC50	5.14	5.14	7200.0	1
L6 CHEMBL614793	IC50	4.63	4.63	23500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	1700.0	nM	5.77	Inhibition of recombinant human farnesyltransferase using dansyl-GCVLS as substr...	28666857
Unchecked	IC50	=	3300.0	nM	5.48	Inhibition of Trypanosoma brucei recombinant farnesyltransferase using dansyl pe...	28666857
Plasmodium falciparum	IC50	=	7200.0	nM	5.14	Antiplasmodial activity against chloroquine-sensitive IEF stage of Plasmodium fa...	28666857
L6	IC50	=	23500.0	nM	4.63	Cytotoxicity against rat L6 cells after 72 hrs by Alamar blue assay	28666857

PubMed	DOI	Target Context	# Activities
28666857	10.1016/j.bmc.2017.06.029	Unchecked	2
28666857	10.1016/j.bmc.2017.06.029	Plasmodium falciparum	1
28666857	10.1016/j.bmc.2017.06.029	L6	1
28666857	10.1016/j.bmc.2017.06.029	Staphylococcus aureus	1
28666857	10.1016/j.bmc.2017.06.029	Staphylococcus intermedius	1
28666857	10.1016/j.bmc.2017.06.029	Pseudomonas aeruginosa	1
28666857	10.1016/j.bmc.2017.06.029	Escherichia coli	1

Data from ChEMBL 36 via Core Engine