Compound Detail

CHEMBL3342693

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Cc1nc(NC(=O)c2cc(CNC(=O)C(C)C)cnc2C(F)F)[nH]c1-c1ccc(C(F)(F)F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3342693
Phase	Preclinical
Structure Type	MOL
InChI Key	BZYSILFNUIGABU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

495.4

MW (Da)

5.26

ALogP

HBA

HBD

99.8

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H22F5N5O2
MW	495.45
Aromatic Rings	3
Heavy Atoms	35
NP-Likeness	-1.33

Activity Summary

IC50 11 meas. best 9.05

Ki 1 meas. best 4.38

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin E synthase CHEMBL5658	IC50	9.05	8.2	0.9	8
Prostaglandin E synthase CHEMBL3341581	IC50	6.86	6.86	139.0	1
Unchecked CHEMBL612545	IC50	4.47	4.47	33900.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	Ki	4.38	4.38	41300.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.08	4.08	82600.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
F	37.0	%	Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin E synthase	IC50	=	0.9	nM	9.05	Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysi...	26653180
Prostaglandin E synthase	IC50	=	0.94	nM	9.03	Inhibition of human mPGES-1 expressed in 293E cell microsomes using PGH2 substra...	25260492
Prostaglandin E synthase	IC50	=	12.0	nM	7.92	Inhibition of mPGES-1 in human A549 cells assessed as inhibition of IL-1beta-ind...	25260492
Prostaglandin E synthase	IC50	=	12.0	nM	7.92	Inhibition of mPGES-1 in human whole blood assessed as inhibition of LPS-induced...	25260492
Prostaglandin E synthase	IC50	=	12.0	nM	7.92	Inhibition of mPGES1 in rhIL-1beta-stimulated human A549 cells assessed as PGE2 ...	26653180
Prostaglandin E synthase	IC50	=	12.0	nM	7.92	Inhibition of mPGES1 in LPS-induced human whole blood assessed as suppression of...	26653180
Prostaglandin E synthase	IC50	=	12.0	nM	7.92	Inhibition of mPGES-1 in human whole blood cells assessed as PEG2 formation by L...	26791385
Prostaglandin E synthase	IC50	=	12.0	nM	7.92	Inhibition of mPGES-1 in human A549 cells assessed as PEG2 formation preincubate...	26791385
Prostaglandin E synthase	IC50	=	139.0	nM	6.86	Inhibition of mPGES1 in LPS-induced dog whole blood assessed as suppression of P...	26653180
Unchecked	IC50	=	33900.0	nM	4.47	Inhibition of rat microsomal PGES1 expressed in 293E cells by LC/MS/MS analysis	26653180
Voltage-gated inwardly rectifying potassium channel KCNH2	Ki	=	41300.0	nM	4.38	Inhibition of human ERG	26653180
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	82600.0	nM	4.08	Inhibition of human ERG	26653180

Literature References

PubMed	DOI	Target Context	# Activities
29425457	10.1021/acs.jmedchem.7b01806	ADMET	30
26653180	10.1021/acs.jmedchem.5b01249	Prostaglandin E synthase	6
25260492	10.1016/j.bmcl.2014.08.056	Prostaglandin E synthase	3
26653180	10.1021/acs.jmedchem.5b01249	Unchecked	3
26653180	10.1021/acs.jmedchem.5b01249	Cytochrome P450 3A4	2
26653180	10.1021/acs.jmedchem.5b01249	Voltage-gated inwardly rectifying potassium channel KCNH2	2
26791385	10.1021/acs.jmedchem.5b01750	Prostaglandin E synthase	2
26653180	10.1021/acs.jmedchem.5b01249	Prostaglandin G/H synthase 1	1
26653180	10.1021/acs.jmedchem.5b01249	Prostaglandin G/H synthase 2	1
26653180	10.1021/acs.jmedchem.5b01249	Canis familiaris	1
26653180	10.1021/acs.jmedchem.5b01249	Plasma	1
26653180	10.1021/acs.jmedchem.5b01249	No relevant target	1

Data from ChEMBL 36 via Core Engine