Compound Detail

CHEMBL3286797

PF-04418948

Phase I

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Phase I

COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3286797
Name	PF-04418948
Phase	Phase I
Structure Type	MOL
InChI Key	LWJGMYMNSNVCEM-UHFFFAOYSA-N

Known Names

Pf-04418948

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

409.4

MW (Da)

3.59

ALogP

HBA

HBD

76.1

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Flags

Chemical Probe

Extended Properties

Molecular Formula	C23H20FNO5
MW	409.41
Aromatic Rings	3
Heavy Atoms	30
NP-Likeness	-0.57

Activity Summary

IC50 13 meas. best 8.57

Ki 5 meas. best 8.12

Kd 1 meas. best 8.74

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin E2 receptor EP2 subtype CHEMBL1881	Kd	8.74	8.74	1.8	1
Prostaglandin E2 receptor EP2 subtype CHEMBL2488	IC50	8.57	8.57	2.7	1
Unchecked CHEMBL612545	IC50	8.57	7.43	2.7	3
Prostaglandin E2 receptor EP2 subtype CHEMBL1881	IC50	8.3	8.3	5.0	2
Prostaglandin E2 receptor EP2 subtype CHEMBL1881	Ki	8.12	8.12	7.6	1
Ribosyldihydronicotinamide dehydrogenase [quinone] CHEMBL3959	IC50	6.28	6.28	530.0	2
Ribosyldihydronicotinamide dehydrogenase [quinone] CHEMBL3959	Ki	6.28	6.28	520.0	1
Phosphodiesterase 3 CHEMBL2094125	IC50	5.46	5.46	3500.0	1
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A CHEMBL241	IC50	5.46	5.46	3500.0	1
Leukotriene B4 receptor 1 CHEMBL3911	Ki	5.32	5.32	4800.0	2
Unchecked CHEMBL612545	Ki	5.32	5.32	4800.0	1
Leukotriene B4 receptor 1 CHEMBL3911	IC50	5.01	5.01	9700.0	2
Prostaglandin D2 receptor 2 CHEMBL5071	IC50	4.5	4.5	32000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	0.3	mL.min-1.kg-1	Rattus norvegicus
F	78.0	%	Rattus norvegicus
F	78.0	%	Rattus norvegicus
Fu	-	-	Rattus norvegicus
T1/2	8.8	hr	Rattus norvegicus
T1/2	8.8	hr	Rattus norvegicus
Vd	0.1	L.kg-1	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin E2 receptor EP2 subtype	Kd	=	1.8	nM	8.74	Affinity On-target Cellular interaction (Functional reporter assay (prostaglandi...	-
Unchecked	IC50	=	2.7	nM	8.57	Induction of relaxation in PGE2-induced carbachol pre-contracted C57BL/6 mouse t...	21595651
Prostaglandin E2 receptor EP2 subtype	IC50	=	2.7	nM	8.57	Antagonist activity at EP2 receptor in C57BL/6 mouse trachea assessed as inhibit...	37458373
Prostaglandin E2 receptor EP2 subtype	IC50	=	5.0	nM	8.3	Inhibition of binding to PTGER2	-
Prostaglandin E2 receptor EP2 subtype	IC50	=	5.0	nM	8.3	Affinity Biochemical interaction (Enzymatic inhibition assay) EUB0000351a PTGER2	-
Prostaglandin E2 receptor EP2 subtype	Ki	=	7.6	nM	8.12	Binding affinity to human EP2 receptor expressed in CHO cells assessed as inhibi...	34352171
Unchecked	IC50	=	54.0	nM	7.27	Inhibition of EFS-induced contraction of human myometrium assessed as butaprost ...	21595651
Unchecked	IC50	=	353.0	nM	6.45	Inhibition of EFS-induced contraction of human myometrium assessed as butaprost ...	21595651
Ribosyldihydronicotinamide dehydrogenase [quinone]	IC50	=	530.0	nM	6.28	ML2 (MT3) CEREP ligand profiling	-
Ribosyldihydronicotinamide dehydrogenase [quinone]	IC50	=	530.0	nM	6.28	Selectivity interaction (CEREP ligand profiling ) EUB0000351a NQO2	-
Ribosyldihydronicotinamide dehydrogenase [quinone]	Ki	=	520.0	nM	6.28	ML2 (MT3) CEREP ligand profiling	-
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A	IC50	=	3500.0	nM	5.46	Selectivity interaction (CEREP ligand profiling ) EUB0000351a PDE3A	-
Phosphodiesterase 3	IC50	=	3500.0	nM	5.46	PDE3 (h) CEREP ligand profiling	-
Leukotriene B4 receptor 1	Ki	=	4800.0	nM	5.32	LTB4 (h) (BLT1) CEREP ligand profiling	-
Leukotriene B4 receptor 1	Ki	=	4800.0	nM	5.32	Binding assay (LTB4R )	-
Unchecked	Ki	=	4800.0	nM	5.32	Displacement of [3H]-Iloprost from human LTB4 receptor assessed as inhibition co...	21595651
Leukotriene B4 receptor 1	IC50	=	9700.0	nM	5.01	Selectivity interaction (CEREP ligand profiling ) EUB0000351a LTB4R	-
Leukotriene B4 receptor 1	IC50	=	9700.0	nM	5.01	LTB4 (h) (BLT1) CEREP ligand profiling	-
Prostaglandin D2 receptor 2	IC50	=	32000.0	nM	4.5	Antagonist activity at human CRTH2 receptor incubated for 30 mins followed by ag...	21595651

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4507298	Tyrosine-protein kinase ABL1	16
21595651	10.1111/j.1476-5381.2011.01495.x	Unchecked	13
-	10.6019/CHEMBL5724558	Colon cancer organoid	12
-	10.6019/CHEMBL4507298	Epidermal growth factor receptor	12
-	10.6019/CHEMBL5674860	Colon cancer organoid	12
-	10.6019/CHEMBL4507298	Receptor-type tyrosine-protein kinase FLT3	11
-	10.6019/CHEMBL4507298	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	10
-	10.6019/CHEMBL4689842	HEK-293T	10
-	10.6019/CHEMBL4507298	Mast/stem cell growth factor receptor Kit	9
-	10.6019/CHEMBL4689842	U2OS	8
-	10.6019/CHEMBL4689842	Fibroblast	8
21595651	10.1111/j.1476-5381.2011.01495.x	ADMET	7
-	10.6019/CHEMBL5608141	Colon cancer organoid	6
-	10.1158/2159-8290.CD-23-0050	Colon cancer organoid	5
21595651	10.1111/j.1476-5381.2011.01495.x	Prostaglandin E2 receptor EP2 subtype	5
-	10.6019/CHEMBL4507298	GABA-A receptor; anion channel	5
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
-	10.6019/CHEMBL4507298	Proto-oncogene tyrosine-protein kinase receptor Ret	4
-	10.6019/CHEMBL4507298	Leukotriene B4 receptor 1	4
21595651	10.1111/j.1476-5381.2011.01495.x	Rattus norvegicus	4

Data from ChEMBL 36 via Core Engine