Compound Detail

CHEMBL3984373

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Cn1c(Nc2c(F)cccc2Cl)nc2cc(C(=O)NC3CCC(C)(C)CC3)c3c(c21)OCCO3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3984373
Phase	Preclinical
Structure Type	MOL
InChI Key	CMOJPQJGFYIAEH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

487.0

MW (Da)

5.58

ALogP

HBA

HBD

77.4

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin E synthase CHEMBL5658	IC50	8.14	7.2433	7.2	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin E synthase	IC50	=	7.2	nM	8.14	Inhibition of human recombinant mPGES-1 expressed in CHO cells assessed as reduc...	27865703
Prostaglandin E synthase	IC50	=	30.62	nM	7.51	Inhibition of mPGES-1 in human A549 cells assessed as reduction in interleukin-1...	27865703
Prostaglandin E synthase	IC50	=	835.0	nM	6.08	Inhibition of mPGES-1 in human whole blood assessed as reduction in LPS-induced ...	27865703

PubMed	DOI	Target Context	# Activities
27865703	10.1016/j.bmcl.2016.10.079	ADMET	3
27865703	10.1016/j.bmcl.2016.10.079	Prostaglandin E synthase	3
27865703	10.1016/j.bmcl.2016.10.079	Cytochrome P450 1A2	1
27865703	10.1016/j.bmcl.2016.10.079	Cytochrome P450 2D6	1
27865703	10.1016/j.bmcl.2016.10.079	Cytochrome P450 3A4	1
27865703	10.1016/j.bmcl.2016.10.079	Cytochrome P450 2C9	1
27865703	10.1016/j.bmcl.2016.10.079	Cytochrome P450 2C19	1

Data from ChEMBL 36 via Core Engine