Compound Detail

CHEMBL104361

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COc1ccc(SC2c3cccc(O)c3C(=O)c3c(O)cccc32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL104361
Phase	Preclinical
Structure Type	MOL
InChI Key	VMHDKWINYYKMJC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

364.4

MW (Da)

4.53

ALogP

HBA

HBD

66.8

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HaCaT CHEMBL614392	IC50	5.77	5.77	1700.0	1
Arachidonate 5-lipoxygenase CHEMBL2980	IC50	5.52	5.52	3000.0	1
Polyunsaturated fatty acid lipoxygenase ALOX12 CHEMBL3225	IC50	4.52	4.52	30000.0	1

Parameter	Value	Units	Species
T1/2	32.0	hr	-
T1/2	21.0	hr	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HaCaT	IC50	=	1700.0	nM	5.77	Tested for antiproliferative activity against HaCaT cells	8759634
Arachidonate 5-lipoxygenase	IC50	=	3000.0	nM	5.52	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	HaCaT	2
8759634	10.1021/jm960259l	Unchecked	1
8759634	10.1021/jm960259l	Arachidonate 5-lipoxygenase	1
8759634	10.1021/jm960259l	Polyunsaturated fatty acid lipoxygenase ALOX12	1

Data from ChEMBL 36 via Core Engine