Compound Detail

CHEMBL4473072

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3cc(OC(F)F)ccc3c2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4473072
Phase	Preclinical
Structure Type	MOL
InChI Key	YRWMWDLEUYLURJ-SHTZXODSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

378.4

MW (Da)

3.90

ALogP

HBA

HBD

71.5

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 7.68

IC50 3 meas. best 8.0

Kd 1 meas. best 9.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hematopoietic prostaglandin D synthase CHEMBL5879	Kd	9.3	9.3	0.5	1
Hematopoietic prostaglandin D synthase CHEMBL5879	IC50	8.0	8.0	9.9	2
Mus musculus CHEMBL375	EC50	7.68	7.68	21.0	2
Hematopoietic prostaglandin D synthase CHEMBL4523131	IC50	7.0	7.0	100.0	1
Hematopoietic prostaglandin D synthase CHEMBL4523131	EC50	6.8	6.8	160.0	1

Parameter	Value	Units	Species
CL	5.6	mL.min-1.kg-1	Mus musculus
CL	5.6	mL.min-1.kg-1	Mus musculus
F	61.0	%	Mus musculus
F	61.0	%	Mus musculus
T1/2	0.06333	hr	Mus musculus
T1/2	3.0	hr	Mus musculus
T1/2	3.8	hr	Mus musculus
T1/2	3.0	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hematopoietic prostaglandin D synthase	Kd	=	0.5	nM	9.3	Binding affinity to full-length human His6-tagged HPGDS expressed in Escherichia...	30858025
Hematopoietic prostaglandin D synthase	IC50	=	9.9	nM	8.0	Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli ...	30858025
Hematopoietic prostaglandin D synthase	IC50	=	9.9	nM	8.0	Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed...	33059303
Mus musculus	EC50	=	21.0	nM	7.68	In vivo antagonist activity at HPGDS in po dosed C57BL/6J mouse assessed as inhi...	30858025
Mus musculus	EC50	=	21.0	nM	7.68	Anti-inflammatory activity against mast cell degranulation inflammatory C57BL/6J...	33059303
Hematopoietic prostaglandin D synthase	IC50	=	100.0	nM	7.0	Inhibition of HPGDS in RBL cells assessed as reduction in A23187-induced PGD2 pr...	30858025
Hematopoietic prostaglandin D synthase	EC50	=	160.0	nM	6.8	Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PG...	33059303

PubMed	DOI	Target Context	# Activities
33059303	10.1016/j.bmc.2020.115791	ADMET	10
30858025	10.1016/j.bmc.2019.02.017	ADMET	6
30858025	10.1016/j.bmc.2019.02.017	Hematopoietic prostaglandin D synthase	5
30858025	10.1016/j.bmc.2019.02.017	Mus musculus	4
30858025	10.1016/j.bmc.2019.02.017	No relevant target	2
33059303	10.1016/j.bmc.2020.115791	Hematopoietic prostaglandin D synthase	2
33059303	10.1016/j.bmc.2020.115791	Mus musculus	2
33059303	10.1016/j.bmc.2020.115791	No relevant target	2
30858025	10.1016/j.bmc.2019.02.017	5-hydroxytryptamine receptor 2C	1
30858025	10.1016/j.bmc.2019.02.017	5-hydroxytryptamine receptor 2A	1
30858025	10.1016/j.bmc.2019.02.017	Beta-2 adrenergic receptor	1
30858025	10.1016/j.bmc.2019.02.017	Kappa-type opioid receptor	1
30858025	10.1016/j.bmc.2019.02.017	Mu-type opioid receptor	1
30858025	10.1016/j.bmc.2019.02.017	Adenosine receptor A2a	1
30858025	10.1016/j.bmc.2019.02.017	Cannabinoid receptor 2	1
30858025	10.1016/j.bmc.2019.02.017	Cytochrome P450 3A4	1
30858025	10.1016/j.bmc.2019.02.017	Voltage-gated inwardly rectifying potassium channel KCNH2	1
30858025	10.1016/j.bmc.2019.02.017	Histamine H1 receptor	1
30858025	10.1016/j.bmc.2019.02.017	Muscarinic acetylcholine receptor M1	1
30858025	10.1016/j.bmc.2019.02.017	Prostaglandin E synthase 2	1

Data from ChEMBL 36 via Core Engine