Compound Detail

CHEMBL75390

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CC(=O)/C=C/c1ccc(O)c(O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL75390
Phase	Preclinical
Structure Type	MOL
InChI Key	YIFZKRGUGKLILR-NSCUHMNNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

178.2

MW (Da)

1.70

ALogP

HBA

HBD

57.5

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 13 meas. best 6.85

EC50 1 meas. best 5.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	6.85	6.85	141.0	1
Bel-7402 CHEMBL614279	IC50	6.82	6.82	153.0	1
HCT-8 CHEMBL613510	IC50	6.64	6.64	227.0	1
BGC-823 CHEMBL614526	IC50	6.61	6.61	243.0	1
KETR3 CHEMBL614637	IC50	6.61	6.61	245.0	1
HT-22 CHEMBL614316	EC50	5.82	5.82	1500.0	1
Oryctolagus cuniculus CHEMBL374	IC50	5.63	5.63	2338.8	1
Islet amyloid polypeptide CHEMBL1914266	IC50	5.43	5.43	3700.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.33	5.33	4700.0	1
Unchecked CHEMBL612545	IC50	5.11	5.11	7700.0	2
Prostaglandin G/H synthase 1 CHEMBL221	IC50	4.65	4.65	22200.0	1

Parameter	Value	Units	Species
AUC	6.949	ng.hr.mL-1	Mus musculus
AUC	24.95	ng.hr.mL-1	Mus musculus
AUC	117.61	ng.hr.mL-1	Mus musculus
Cmax	200.0	nM	Mus musculus
Cmax	1100.0	nM	Mus musculus
F	66.0	%	Mus musculus
F	76.0	%	Mus musculus
T1/2	0.4	hr	Mus musculus
T1/2	2.1	hr	Mus musculus
T1/2	3.1	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	141.0	nM	6.85	Cytotoxicity against human MCF7 cells after 96 hrs by MTT assay	15165144
Bel-7402	IC50	=	153.0	nM	6.82	Cytotoxicity against human Bel7402 cells after 96 hrs by MTT assay	15165144
HCT-8	IC50	=	227.0	nM	6.64	Cytotoxicity against human HCT8 cells after 96 hrs by MTT assay	15165144
BGC-823	IC50	=	243.0	nM	6.61	Cytotoxicity against human BGC823 cells after 96 hrs by MTT assay	15165144
KETR3	IC50	=	245.0	nM	6.61	Cytotoxicity against human Ketr3 cells after 96 hrs by MTT assay	15165144
HT-22	EC50	=	1500.0	nM	5.82	Neuroprotective activity against glutamate-induced cell death in mouse HT-22 cel...	32991171
Oryctolagus cuniculus	IC50	=	2338.84	nM	5.63	Inhibitory concentration against peroxidation of rabbits red blood cell (RBC) me...	15911266
Islet amyloid polypeptide	IC50	=	3700.0	nM	5.43	Inhibition of islet amyloid polypeptide (unknown origin) aggregation after 24 hr...	33600175
NON-PROTEIN TARGET	IC50	=	4700.0	nM	5.33	Cytotoxicity against human Bel7402 cells after 4 days by MTT assay	24359303
Unchecked	IC50	=	7700.0	nM	5.11	Inhibition of tyrosine kinase (unknown origin) by ELISA	24359303
Unchecked	IC50	=	7800.0	nM	5.11	Inhibition of M-CSF/RANKL-induced osteoclast differentiation in C57BL/6 mouse bo...	31257875
Prostaglandin G/H synthase 1	IC50	=	22200.0	nM	4.65	Inhibition of human recombinant COX2 pre-incubated for 15 mins before arachidoni...	25442305

PubMed	DOI	Target Context	# Activities
31257875	10.1021/acs.jmedchem.9b00270	MC3T3-E1	15
31257875	10.1021/acs.jmedchem.9b00270	Unchecked	13
31257875	10.1021/acs.jmedchem.9b00270	ADMET	11
31257875	10.1021/acs.jmedchem.9b00270	Mus musculus	7
15911266	10.1016/j.bmcl.2005.03.087	Oryctolagus cuniculus	2
33600175	10.1021/acs.jnatprod.0c01162	Islet amyloid polypeptide	1
12161116	10.1016/s0960-894x(02)00428-6	Escherichia coli	1
31257875	10.1021/acs.jmedchem.9b00270	RAW264.7	1
31257875	10.1021/acs.jmedchem.9b00270	NIH3T3	1
31257875	10.1021/acs.jmedchem.9b00270	HaCaT	1
25442305	10.1016/j.bmcl.2014.09.083	Prostaglandin G/H synthase 1	1
24359303	10.1021/np400552w	NON-PROTEIN TARGET	1
24359303	10.1021/np400552w	A549	1
24359303	10.1021/np400552w	KB	1
24359303	10.1021/np400552w	Unchecked	1
15165144	10.1021/np030505d	HCT-8	1
15165144	10.1021/np030505d	KETR3	1
15165144	10.1021/np030505d	Bel-7402	1
15165144	10.1021/np030505d	MCF7	1
15165144	10.1021/np030505d	BGC-823	1

Data from ChEMBL 36 via Core Engine