Compound Detail

CHEMBL84010

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O=C1C=C(Nc2ccccc2)C(=O)c2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL84010
Phase	Preclinical
Structure Type	MOL
InChI Key	OPECBHGHSFBITB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

249.3

MW (Da)

3.06

ALogP

HBA

HBD

46.2

PSA (Å²)

0.89

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 9 meas. best 5.38

EC50 3 meas. best 6.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rattus norvegicus CHEMBL376	EC50	6.62	6.62	239.0	1
Heat shock factor protein 1 CHEMBL5313	EC50	5.9	5.9	1260.0	1
Nuclear factor NF-kappa-B complex CHEMBL2094258	EC50	5.87	5.87	1348.0	1
Unchecked CHEMBL612545	IC50	5.38	5.155	4200.0	2
MCF7 CHEMBL387	IC50	5.36	5.36	4400.0	1
MDA-MB-231 CHEMBL400	IC50	5.28	5.28	5300.0	1
DU-145 CHEMBL613508	IC50	5.26	5.26	5520.0	1
HEK-293T CHEMBL3706568	IC50	5.25	5.25	5600.0	1
Calpain-2 catalytic subunit CHEMBL4143	IC50	5.21	5.21	6162.7	1
Plasmodium falciparum CHEMBL364	IC50	5.2	5.2	6300.0	1
HT-29 CHEMBL384	IC50	4.5	4.5	31250.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rattus norvegicus	EC50	=	239.0	nM	6.62	Inhibitory activity on acetylcholine-induced vasorelaxation of phenylephrine-pre...	10498190
Heat shock factor protein 1	EC50	=	1260.0	nM	5.9	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators o...	-
Nuclear factor NF-kappa-B complex	EC50	=	1348.0	nM	5.87	PUBCHEM_BIOASSAY: Name: High Throughput Screen to Identify Compounds that increa...	-
Unchecked	IC50	=	4200.0	nM	5.38	Cytotoxicity against human H357 cells assessed as reduction in cell viability in...	34303812
MCF7	IC50	=	4400.0	nM	5.36	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in...	34303812
MDA-MB-231	IC50	=	5300.0	nM	5.28	Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil...	34303812
DU-145	IC50	=	5520.0	nM	5.26	Cytotoxicity against human DU145 cells assessed as growth inhibition after 72 hr...	23791367
HEK-293T	IC50	=	5600.0	nM	5.25	Cytotoxicity against human HEK293T cells assessed as reduction in cell viability...	34303812
Calpain-2 catalytic subunit	IC50	=	6162.7	nM	5.21	PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of a...	-
Plasmodium falciparum	IC50	=	6300.0	nM	5.2	Antimalarial activity against chloroquine-sensitive NF54 isolated Plasmodium fal...	26638044
Unchecked	IC50	=	11694.0	nM	4.93	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium...	-
HT-29	IC50	=	31250.0	nM	4.5	Cytotoxicity against human HT-29 cells assessed as growth inhibition after 72 hr...	23791367

PubMed	DOI	Target Context	# Activities
20980080	10.1016/j.ejmech.2010.10.006	BALB/3T3	3
36503248	10.1021/acs.jmedchem.2c00954	Replicase polyprotein 1ab	2
20980080	10.1016/j.ejmech.2010.10.006	MCF7	2
23327468	10.1021/jm301485d	HT-22	2
10498190	10.1016/s0960-894x(99)00411-4	Rattus norvegicus	2
23791367	10.1016/j.bmc.2013.05.017	DU-145	1
27783973	10.1016/j.ejmech.2016.10.034	Pseudomonas aeruginosa	1
27783973	10.1016/j.ejmech.2016.10.034	Enterococcus faecalis	1
27783973	10.1016/j.ejmech.2016.10.034	Staphylococcus aureus	1
26638044	10.1016/j.ejmech.2015.11.020	Unchecked	1
26638044	10.1016/j.ejmech.2015.11.020	MRC5	1
26638044	10.1016/j.ejmech.2015.11.020	Plasmodium falciparum	1
25127463	10.1016/j.bmc.2014.07.030	Vero	1
25127463	10.1016/j.bmc.2014.07.030	Trypanosoma cruzi	1
25084145	10.1016/j.ejmech.2014.06.070	Unchecked	1
23791367	10.1016/j.bmc.2013.05.017	MDA-MB-231	1
23791367	10.1016/j.bmc.2013.05.017	HT-29	1
23327468	10.1021/jm301485d	ADMET	1
20980080	10.1016/j.ejmech.2010.10.006	No relevant target	1
20980080	10.1016/j.ejmech.2010.10.006	T-24	1

Data from ChEMBL 36 via Core Engine