Compound Detail

CHEMBL268559

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COc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL268559
Phase	Preclinical
Structure Type	MOL
InChI Key	RTCVAWRRHHSOCC-NYYWCZLTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

254.3

MW (Da)

3.30

ALogP

HBA

HBD

46.5

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 9 meas. best 5.76

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein disulfide-isomerase CHEMBL5422	IC50	5.76	5.76	1740.0	1
Homo sapiens CHEMBL372	IC50	5.23	4.89	5900.0	2
P388 CHEMBL389	IC50	5.06	5.06	8700.0	1
K562 CHEMBL385	IC50	5.0	5.0	9900.0	1
Unchecked CHEMBL612545	IC50	4.94	4.94	11510.0	1
Calmodulin-1 CHEMBL6093	IC50	4.65	4.65	22530.0	1
Plasmodium falciparum CHEMBL364	IC50	4.49	4.49	32200.0	1
L1210 CHEMBL386	IC50	4.49	4.49	32200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein disulfide-isomerase	IC50	=	1740.0	nM	5.76	Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherich...	30759340
Homo sapiens	IC50	=	5900.0	nM	5.23	Concentration required to inhibit 50% growth of Human CEM T-lymphocytes cells	9544201
P388	IC50	=	8700.0	nM	5.06	Inhibition of proliferation of murine P388 cells	9544201
K562	IC50	=	9900.0	nM	5.0	Antiproliferative activity against human K562 cells after 5 days by MTT assay	19837593
Unchecked	IC50	=	11510.0	nM	4.94	Inhibition of urease (unknown origin)	35305460
Calmodulin-1	IC50	=	22530.0	nM	4.65	Inhibition of Calmodulin-dependent PDE1 activity assessed as inorganic phosphate...	21514702
Homo sapiens	IC50	=	27900.0	nM	4.55	Concentration required to inhibit 50% growth of human Molt 4/C8 T-lymphocyte cel...	9544201
L1210	IC50	=	32200.0	nM	4.49	Concentration required to inhibit 50% growth of L1210 leukemia cells	9544201
Plasmodium falciparum	IC50	=	32200.0	nM	4.49	Inhibition of [3H]hypoxanthine incorporation in Plasmodium falciparum K1	11728189

PubMed	DOI	Target Context	# Activities
9544201	10.1021/jm970432t	Homo sapiens	2
27856236	10.1016/j.bmc.2016.11.002	Cholinesterase	2
9544201	10.1021/jm970432t	P388	1
9544201	10.1021/jm970432t	L1210	1
11728189	10.1021/jm0101747	Plasmodium falciparum	1
19837593	10.1016/j.bmc.2009.09.039	K562	1
21514702	10.1016/j.ejmech.2011.03.057	Calmodulin-1	1
21514702	10.1016/j.ejmech.2011.03.057	Unchecked	1
26126123	10.1021/acs.jmedchem.5b00150	Induced myeloid leukemia cell differentiation protein Mcl-1	1
27856236	10.1016/j.bmc.2016.11.002	Acetylcholinesterase	1
30759340	10.1021/acs.jmedchem.8b01951	Protein disulfide-isomerase	1
35305460	10.1016/j.ejmech.2022.114273	Unchecked	1

Data from ChEMBL 36 via Core Engine