Compound Detail

CHEMBL324408

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CCCCOC(=O)CCSC1c2cccc(O)c2C(=O)c2c(O)cccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL324408
Phase	Preclinical
Structure Type	MOL
InChI Key	MGOATCKLHJYNFG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

386.5

MW (Da)

4.20

ALogP

HBA

HBD

83.8

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HaCaT CHEMBL614392	IC50	5.64	5.64	2300.0	1
Arachidonate 5-lipoxygenase CHEMBL2980	IC50	4.52	4.52	30000.0	1
Polyunsaturated fatty acid lipoxygenase ALOX12 CHEMBL3225	IC50	4.52	4.52	30000.0	1

Parameter	Value	Units	Species
T1/2	11.0	hr	-
T1/2	2.0	hr	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HaCaT	IC50	=	2300.0	nM	5.64	Tested for antiproliferative activity against HaCaT cells	8759634
Arachidonate 5-lipoxygenase	IC50	=	30000.0	nM	4.52	Tested for inhibition of 5-lipoxygenase as inhibition of 5-HETE and LTB4 biosynt...	8759634
Polyunsaturated fatty acid lipoxygenase ALOX12	IC50	=	30000.0	nM	4.52	Tested for inhibition of 12-LO (12-lipoxygenase) as an inhibitor of 12(S)-HETE b...	8759634

PubMed	DOI	Target Context	# Activities
8759634	10.1021/jm960259l	ADMET	3
8759634	10.1021/jm960259l	Unchecked	1
8759634	10.1021/jm960259l	Arachidonate 5-lipoxygenase	1
8759634	10.1021/jm960259l	Polyunsaturated fatty acid lipoxygenase ALOX12	1
8759634	10.1021/jm960259l	HaCaT	1

Data from ChEMBL 36 via Core Engine