Compound Detail

CHEMBL1241050

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CC(=O)c1c(O)cc(O)c(CC=C(C)C)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1241050
Phase	Preclinical
Structure Type	MOL
InChI Key	VSODLHSFRVYYBZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

236.3

MW (Da)

2.51

ALogP

HBA

HBD

77.8

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 4.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	4.55	4.55	28000.0	1
A549 CHEMBL392	IC50	4.54	4.54	29000.0	1
HeLa CHEMBL399	IC50	4.52	4.52	30000.0	1
HL-60 CHEMBL383	IC50	4.5	4.5	32000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	28000.0	nM	4.55	Cytotoxicity against human HT-29 cells after 72 hrs by XTT assay	20619940
A549	IC50	=	29000.0	nM	4.54	Cytotoxicity against human A549 cells after 72 hrs by XTT assay	20619940
HeLa	IC50	=	30000.0	nM	4.52	Cytotoxicity against human HeLa cells after 72 hrs by XTT assay	20619940
HL-60	IC50	=	32000.0	nM	4.5	Cytotoxicity against human HL60 cells after 72 hrs by XTT assay	20619940

PubMed	DOI	Target Context	# Activities
28240894	10.1021/acs.jnatprod.6b01008	Polyunsaturated fatty acid 5-lipoxygenase	2
20619940	10.1016/j.ejmech.2010.06.025	HeLa	1
20619940	10.1016/j.ejmech.2010.06.025	A549	1
20619940	10.1016/j.ejmech.2010.06.025	HT-29	1
20619940	10.1016/j.ejmech.2010.06.025	HL-60	1
27228055	10.1021/acs.jnatprod.6b00347	Plasmodium falciparum	1
28240894	10.1021/acs.jnatprod.6b01008	Neutrophil	1
28240894	10.1021/acs.jnatprod.6b01008	Prostaglandin E synthase	1

Data from ChEMBL 36 via Core Engine