Compound Detail

CHEMBL2271142

4-HYDROXY TREMETONE

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C=C(C)[C@H]1Cc2c(ccc(C(C)=O)c2O)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2271142
Name	4-HYDROXY TREMETONE
Phase	Preclinical
Structure Type	MOL
InChI Key	NGFZSKZFASBMBR-GFCCVEGCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

218.2

MW (Da)

2.47

ALogP

HBA

HBD

46.5

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C13H14O3
MW	218.25
Aromatic Rings	1
Heavy Atoms	16
NP-Likeness	1.73

Activity Summary

IC50 15 meas. best 4.9

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Physalis ixocarpa CHEMBL2366827	IC50	4.9	4.7533	12700.0	3
Lactuca sativa CHEMBL613874	IC50	4.78	4.69	16700.0	3
Spinacia oleracea CHEMBL612824	IC50	4.69	4.69	20400.0	1
Trifolium pratense CHEMBL2366744	IC50	4.66	4.4367	22000.0	3
Lolium multiflorum CHEMBL2367274	IC50	4.65	4.5467	22300.0	3
Phaseolus vulgaris CHEMBL612998	IC50	4.35	4.35	45000.0	1
Radical scavenging activity CHEMBL613712	IC50	4.27	4.27	53200.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Physalis ixocarpa	IC50	=	12700.0	nM	4.9	Phytotoxicity against Physalis ixocarpa assessed as inhibition of root developme...	11929285
Physalis ixocarpa	IC50	=	15200.0	nM	4.82	Phytotoxicity against Physalis ixocarpa assessed as inhibition of shoot developm...	11929285
Lactuca sativa	IC50	=	16700.0	nM	4.78	Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of root de...	11929285
Lactuca sativa	IC50	=	19000.0	nM	4.72	Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of shoot d...	11929285
Spinacia oleracea	IC50	=	20400.0	nM	4.69	Inhibition of H+ uptake in Spinacia oleracea (spinach) chloroplasts	11929285
Trifolium pratense	IC50	=	22000.0	nM	4.66	Phytotoxicity against Trifolium pratense (red clover) assessed as inhibition of ...	11929285
Lolium multiflorum	IC50	=	22300.0	nM	4.65	Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibiti...	11929285
Lolium multiflorum	IC50	=	26200.0	nM	4.58	Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibiti...	11929285
Lactuca sativa	IC50	=	27000.0	nM	4.57	Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of seed re...	11929285
Physalis ixocarpa	IC50	=	28700.0	nM	4.54	Phytotoxicity against Physalis ixocarpa assessed as inhibition of seed respirati...	11929285
Lolium multiflorum	IC50	=	39000.0	nM	4.41	Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibiti...	11929285
Phaseolus vulgaris	IC50	=	45000.0	nM	4.35	Inhibition of mitochondrial respiration in Phaseolus vulgaris root mitochondria ...	11929285
Trifolium pratense	IC50	=	46300.0	nM	4.33	Phytotoxicity against Trifolium pratense (red clover) assessed as inhibition of ...	11929285
Trifolium pratense	IC50	=	47600.0	nM	4.32	Phytotoxicity against Trifolium pratense (red clover) assessed as inhibition of ...	11929285
Radical scavenging activity	IC50	=	53200.0	nM	4.27	Antioxidant activity assessed as DPPH free radical scavenging activity after 30 ...	11929285

Literature References

PubMed	DOI	Target Context	# Activities
11929285	10.1021/jf011108g	Trifolium pratense	5
11929285	10.1021/jf011108g	Physalis ixocarpa	5
11929285	10.1021/jf011108g	Lolium multiflorum	5
11929285	10.1021/jf011108g	Lactuca sativa	4
11929285	10.1021/jf011108g	Spinacia oleracea	3
11929285	10.1021/jf011108g	NON-PROTEIN TARGET	1
11929285	10.1021/jf011108g	Radical scavenging activity	1
11929285	10.1021/jf011108g	Phaseolus vulgaris	1

Data from ChEMBL 36 via Core Engine