Compound Detail

CHEMBL17201

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O=C(/C=C/c1ccccc1)/C=C/c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL17201
Phase	Preclinical
Structure Type	MOL
InChI Key	WMKGGPCROCCUDY-PHEQNACWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

234.3

MW (Da)

3.98

ALogP

HBA

HBD

17.1

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 13 meas. best 10.28

EC50 2 meas. best 6.02

Ki 1 meas. best 6.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tissue factor CHEMBL4081	IC50	10.28	10.28	0.1	1
Unchecked CHEMBL612545	Ki	6.62	6.62	242.5	1
Unchecked CHEMBL612545	EC50	6.02	5.97	953.0	2
1-acylglycerol-3-phosphate O-acyltransferase ABHD5/Perilipin-5 CHEMBL3885501	IC50	5.83	5.83	1484.0	1
Perilipin-1/ABHD5 CHEMBL3883313	IC50	5.82	5.82	1520.0	1
Cytochrome P450 1A2 CHEMBL3356	IC50	5.43	5.43	3700.0	1
Unchecked CHEMBL612545	IC50	5.23	5.23	5863.0	1
Protein skinhead-1 CHEMBL2146298	IC50	4.94	4.865	11600.0	2
Cytochrome P450 2C9 CHEMBL3397	IC50	4.17	4.17	67300.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	4.16	4.16	68500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tissue factor	IC50	=	0.053	nM	10.28	Inhibition of tissue factor in Homo sapiens (human) THP1-cells using factor 10a ...	-
Unchecked	Ki	=	242.5	nM	6.62	Displacement of [125I]IMPY from amyloid beta (1 to 42) aggregate after 2 hrs by ...	21417461
Unchecked	EC50	=	953.0	nM	6.02	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Unchecked	EC50	=	1216.0	nM	5.92	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
1-acylglycerol-3-phosphate O-acyltransferase ABHD5/Perilipin-5	IC50	=	1484.0	nM	5.83	PUBCHEM_BIOASSAY: Luminescence-based biochemical high throughput dose response a...	-
Perilipin-1/ABHD5	IC50	=	1520.0	nM	5.82	PUBCHEM_BIOASSAY: Luminescence-based biochemical high throughput dose response a...	-
Cytochrome P450 1A2	IC50	=	3700.0	nM	5.43	Inhibition of human recombinant CYP1A2	18249473
Unchecked	IC50	=	5863.0	nM	5.23	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium...	-
Protein skinhead-1	IC50	=	11600.0	nM	4.94	PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluore...	-
Protein skinhead-1	IC50	=	16200.0	nM	4.79	PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluores...	-
Cytochrome P450 2C9	IC50	=	67300.0	nM	4.17	Inhibition of human recombinant CYP2C9	18249473
Cytochrome P450 2D6	IC50	=	68500.0	nM	4.16	Inhibition of human recombinant CYP2D6	18249473

PubMed	DOI	Target Context	# Activities
25666820	10.1016/j.bmcl.2015.01.027	NON-PROTEIN TARGET	6
24275249	10.1016/j.ejmech.2013.10.073	Molecular identity unknown	4
18249473	10.1016/j.ejmech.2007.10.034	Cytochrome P450 1A2	3
18249473	10.1016/j.ejmech.2007.10.034	Cytochrome P450 2C9	3
18249473	10.1016/j.ejmech.2007.10.034	Cytochrome P450 2D6	3
32172081	10.1016/j.ejmech.2020.112177	SVR	2
27996267	10.1021/acs.jmedchem.6b00788	No relevant target	2
21493068	10.1016/j.bmcl.2011.03.037	Plasmodium falciparum	2
12467629	10.1016/s0960-894x(02)00832-6	NON-PROTEIN TARGET	2
-	10.1007/s00044-012-0330-5	Tissue factor	2
21493068	10.1016/j.bmcl.2011.03.037	HeLa	1
29223100	10.1016/j.ejmech.2017.11.048	Luciferin 4-monooxygenase	1
29223100	10.1016/j.ejmech.2017.11.048	Nuclear factor erythroid 2-related factor 2	1
25666820	10.1016/j.bmcl.2015.01.027	ADMET	1
-	10.1007/s00044-010-9305-6	Culex quinquefasciatus	1
21417461	10.1021/jm101404k	Unchecked	1
18249473	10.1016/j.ejmech.2007.10.034	Cytochrome P450 2B6	1
18249473	10.1016/j.ejmech.2007.10.034	Cytochrome P450 3A4	1
18249473	10.1016/j.ejmech.2007.10.034	No relevant target	1
17007965	10.1016/j.ejmech.2006.08.012	Candida albicans	1

Data from ChEMBL 36 via Core Engine