Compound Detail

CHEMBL3897959

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Cn1c(Nc2c(F)cccc2Cl)nc2cc(C(=O)Nc3cc(F)cc(C(F)(F)F)c3)c3c(c21)OCCO3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3897959
Phase	Preclinical
Structure Type	MOL
InChI Key	HOTSVKDMIYWWIY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

538.9

MW (Da)

6.29

ALogP

HBA

HBD

77.4

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 8.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin E synthase CHEMBL5658	IC50	8.1	7.0525	8.0	4
Unchecked CHEMBL612545	IC50	7.97	7.195	10.8	2
Cytochrome P450 2D6 CHEMBL289	IC50	5.6	5.6	2500.0	1

Parameter	Value	Units	Species
AUC	149.0	ng.hr.mL-1	Rattus norvegicus
AUC	2259.0	ng.hr.mL-1	Rattus norvegicus
AUC	8403.0	ng.hr.mL-1	Rattus norvegicus
AUC	23114.0	ng.hr.mL-1	Rattus norvegicus
AUC	10739.0	ng.hr.mL-1	Cavia porcellus
CL	18.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	53.82	nM	Rattus norvegicus
Cmax	302.49	nM	Rattus norvegicus
Cmax	1109.75	nM	Rattus norvegicus
Cmax	3776.49	nM	Rattus norvegicus
Cmax	1254.5	nM	Cavia porcellus
F	1.5	%	Rattus norvegicus
F	23.0	%	Rattus norvegicus
F	29.0	%	Rattus norvegicus
F	24.0	%	Rattus norvegicus
T1/2	6.2	hr	Rattus norvegicus
Tmax	4.0	hr	Rattus norvegicus
Tmax	4.0	hr	Rattus norvegicus
Tmax	8.0	hr	Rattus norvegicus
Tmax	2.0	hr	Rattus norvegicus
Tmax	6.0	hr	Cavia porcellus
Vd	10.24	L.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin E synthase	IC50	=	8.0	nM	8.1	Inhibition of human recombinant mPGES-1 expressed in CHO cells assessed as reduc...	27865703
Unchecked	IC50	=	10.79	nM	7.97	Inhibition of guinea pig mPGES-1 expressed in CHO cells assessed as reduction in...	27865703
Prostaglandin E synthase	IC50	=	16.24	nM	7.79	Inhibition of mPGES-1 in human A549 cells assessed as reduction in interleukin-1...	27865703
Prostaglandin E synthase	IC50	=	249.9	nM	6.6	Inhibition of mPGES-1 in human whole blood assessed as reduction in LPS-induced ...	27865703
Unchecked	IC50	=	380.9	nM	6.42	Inhibition of mPGES-1 in guinea pig whole blood assessed as reduction in LPS-ind...	27865703
Prostaglandin E synthase	IC50	=	1900.0	nM	5.72	Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-1beta-indu...	27865703
Cytochrome P450 2D6	IC50	=	2500.0	nM	5.6	Inhibition of CYP2D6 in human liver microsomes after 20 mins in presence of NADP...	27865703

PubMed	DOI	Target Context	# Activities
27865703	10.1016/j.bmcl.2016.10.079	ADMET	40
27865703	10.1016/j.bmcl.2016.10.079	Unchecked	10
27865703	10.1016/j.bmcl.2016.10.079	Prostaglandin E synthase	7
27865703	10.1016/j.bmcl.2016.10.079	NON-PROTEIN TARGET	7
27865703	10.1016/j.bmcl.2016.10.079	Cytochrome P450 2D6	2
27865703	10.1016/j.bmcl.2016.10.079	Voltage-gated inwardly rectifying potassium channel KCNH2	2
27865703	10.1016/j.bmcl.2016.10.079	Molecular identity unknown	2
27865703	10.1016/j.bmcl.2016.10.079	Prostaglandin E synthase 3	1
27865703	10.1016/j.bmcl.2016.10.079	Transmembrane domain-containing protein TMIGD3	1
27865703	10.1016/j.bmcl.2016.10.079	Translocator protein	1
27865703	10.1016/j.bmcl.2016.10.079	Thromboxane-A synthase	1
27865703	10.1016/j.bmcl.2016.10.079	Prostacyclin synthase	1
27865703	10.1016/j.bmcl.2016.10.079	Prostaglandin-H2 D-isomerase	1
27865703	10.1016/j.bmcl.2016.10.079	Prostaglandin E synthase 2	1
27865703	10.1016/j.bmcl.2016.10.079	Prostaglandin G/H synthase 2	1
27865703	10.1016/j.bmcl.2016.10.079	Prostaglandin G/H synthase 1	1
27865703	10.1016/j.bmcl.2016.10.079	Cytochrome P450 2C19	1
27865703	10.1016/j.bmcl.2016.10.079	Cytochrome P450 2C9	1
27865703	10.1016/j.bmcl.2016.10.079	Cytochrome P450 3A4	1
27865703	10.1016/j.bmcl.2016.10.079	Cytochrome P450 1A2	1

Data from ChEMBL 36 via Core Engine