Compound Detail

CHEMBL3604174

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O=C(Nc1ccc(Cl)cc1Cl)c1cn[nH]n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3604174
Phase	Preclinical
Structure Type	MOL
InChI Key	GAGGCNZJYKWGJL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

257.1

MW (Da)

2.36

ALogP

HBA

HBD

70.7

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 7.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Polyunsaturated fatty acid lipoxygenase ALOX15 CHEMBL2903	IC50	7.25	7.125	56.0	2
Arachidonate 12-lipoxygenase CHEMBL2381	IC50	7.11	7.11	78.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	6.3	6.3	500.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	5.85	5.85	1400.0	1
Unchecked CHEMBL612545	IC50	5.62	5.62	2400.0	1
Cytochrome P450 1A2 CHEMBL3356	IC50	4.67	4.67	21600.0	1
Arachidonate 12-lipoxygenase CHEMBL2741	IC50	4.62	4.62	24000.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.24	4.24	58100.0	1

Parameter	Value	Units	Species
CL	1.0	mL.min-1.g-1	Homo sapiens
T1/2	1.667	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Polyunsaturated fatty acid lipoxygenase ALOX15	IC50	=	56.0	nM	7.25	Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion ...	26037322
Arachidonate 12-lipoxygenase	IC50	=	78.0	nM	7.11	Inhibition of pig 15-LOX-1 expressed in Sf9 cells assessed as reduction in conve...	26037322
Polyunsaturated fatty acid lipoxygenase ALOX15	IC50	=	99.0	nM	7.0	Inhibition of human 15-LOX-1 expressed in Sf9 cells assessed as reduction in con...	26037322
Cytochrome P450 2C9	IC50	=	500.0	nM	6.3	Inhibition of human CYP2C9	26037322
Cytochrome P450 2C19	IC50	=	1400.0	nM	5.85	Inhibition of human CYP2C19	26037322
Unchecked	IC50	=	2400.0	nM	5.62	Inhibition of dog 15-LOX-1 expressed in Sf9 cells assessed as reduction in conve...	26037322
Cytochrome P450 1A2	IC50	=	21600.0	nM	4.67	Inhibition of human CYP1A2	26037322
Arachidonate 12-lipoxygenase	IC50	=	24000.0	nM	4.62	Inhibition of rat 15-LOX-1 expressed in Sf9 cells assessed as reduction in conve...	26037322
Cytochrome P450 3A4	IC50	=	58100.0	nM	4.24	Inhibition of human CYP3A4	26037322

PubMed	DOI	Target Context	# Activities
26037322	10.1016/j.bmcl.2015.05.004	Polyunsaturated fatty acid lipoxygenase ALOX15	4
26037322	10.1016/j.bmcl.2015.05.004	Arachidonate 12-lipoxygenase	3
26037322	10.1016/j.bmcl.2015.05.004	No relevant target	3
26037322	10.1016/j.bmcl.2015.05.004	ADMET	3
26037322	10.1016/j.bmcl.2015.05.004	Cytochrome P450 3A4	2
26037322	10.1016/j.bmcl.2015.05.004	Cytochrome P450 2E1	2
26037322	10.1016/j.bmcl.2015.05.004	Cytochrome P450 2D6	2
26037322	10.1016/j.bmcl.2015.05.004	Cytochrome P450 2C19	2
26037322	10.1016/j.bmcl.2015.05.004	Cytochrome P450 1A2	2
26037322	10.1016/j.bmcl.2015.05.004	Cytochrome P450 2B6	2
26037322	10.1016/j.bmcl.2015.05.004	Cytochrome P450 2C8	2
26037322	10.1016/j.bmcl.2015.05.004	Cytochrome P450 2C9	2
26037322	10.1016/j.bmcl.2015.05.004	Caco-2	1
26037322	10.1016/j.bmcl.2015.05.004	Voltage-gated inwardly rectifying potassium channel KCNH2	1
26037322	10.1016/j.bmcl.2015.05.004	Escherichia coli	1
26037322	10.1016/j.bmcl.2015.05.004	Unchecked	1
26037322	10.1016/j.bmcl.2015.05.004	Prostaglandin G/H synthase 2	1
26037322	10.1016/j.bmcl.2015.05.004	Prostaglandin G/H synthase 1	1
26037322	10.1016/j.bmcl.2015.05.004	Polyunsaturated fatty acid lipoxygenase ALOX12	1
26037322	10.1016/j.bmcl.2015.05.004	Polyunsaturated fatty acid 5-lipoxygenase	1

Data from ChEMBL 36 via Core Engine