Compound Detail

CHEMBL3691822

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O=C(c1cc(F)ccc1-c1ncccn1)N1CC2CC(Oc3ccc(C(F)(F)F)cn3)C1C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3691822
Phase	Preclinical
Structure Type	MOL
InChI Key	MSBDPMYPBOZFHI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

458.4

MW (Da)

4.38

ALogP

HBA

HBD

68.2

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H18F4N4O2
MW	458.42
Aromatic Rings	3
Heavy Atoms	33
NP-Likeness	-1.41

Activity Summary

Ki 21 meas. best 8.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Orexin/Hypocretin receptor type 1 CHEMBL1075232	Ki	8.3	7.8286	5.0	7
Orexin/Hypocretin receptor type 1 CHEMBL5113	Ki	8.3	8.1	5.0	5
Unchecked CHEMBL612545	Ki	8.05	8.05	9.0	2
Orexin receptor type 2 CHEMBL4792	Ki	6.34	6.0817	458.0	6
Orexin receptor type 2 CHEMBL1275216	Ki	6.03	6.03	945.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Orexin/Hypocretin receptor type 1	Ki	=	5.0	nM	8.3	Human Orexin 1 Receptor Ca2+ Mobilization Assay: CHO cells stably transfected wi...	-
Orexin/Hypocretin receptor type 1	Ki	=	5.0	nM	8.3	Rat and Human Orexin 1 Receptor Radioligand Binding Studies: Human Embryonic Kid...	-
Orexin/Hypocretin receptor type 1	Ki	=	9.0	nM	8.05	Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr...	-
Unchecked	Ki	=	9.0	nM	8.05	Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen...	-
Unchecked	Ki	=	9.0	nM	8.05	Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen...	-
Orexin/Hypocretin receptor type 1	Ki	=	9.0	nM	8.05	Human Orexin 1 Receptor Ca2+ Mobilization Assay: CHO cells stably transfected wi...	-
Orexin/Hypocretin receptor type 1	Ki	=	9.0	nM	8.05	Human Orexin 1 Receptor Ca2+ Mobilization Assay: CHO cells stably transfected wi...	-
Orexin/Hypocretin receptor type 1	Ki	=	9.0	nM	8.05	Radioligand Binding Assay: Rat and Human Orexin 1 Receptor:Human Embryonic Kidne...	-
Orexin/Hypocretin receptor type 1	Ki	=	18.0	nM	7.75	Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr...	-
Orexin/Hypocretin receptor type 1	Ki	=	18.0	nM	7.75	Radioligand Binding Assay: Rat and Human Orexin 1 Receptor:Human Embryonic Kidne...	-
Orexin/Hypocretin receptor type 1	Ki	=	18.0	nM	7.75	Rat and Human Orexin 1 Receptor Radioligand Binding Studies: Human Embryonic Kid...	-
Orexin/Hypocretin receptor type 1	Ki	=	18.0	nM	7.75	Rat and Human Orexin 1 Receptor Radioligand Binding Studies: Human Embryonic Kid...	-
Orexin/Hypocretin receptor type 1	Ki	=	18.0	nM	7.75	Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr...	-
Orexin/Hypocretin receptor type 1	Ki	=	18.0	nM	7.75	Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr...	-
Orexin receptor type 2	Ki	=	458.0	nM	6.34	Human Orexin 2 Receptor Ca2+ Mobilization Assay: PFSK-1 cells endogenously expre...	-
Orexin receptor type 2	Ki	=	945.0	nM	6.03	Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen...	-
Orexin receptor type 2	Ki	=	945.0	nM	6.03	Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen...	-
Orexin receptor type 2	Ki	=	945.0	nM	6.03	Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen...	-
Orexin receptor type 2	Ki	=	945.0	nM	6.03	Human Orexin 2 Receptor Ca2+ Mobilization Assay: PFSK-1 cells endogenously expre...	-
Orexin receptor type 2	Ki	=	945.0	nM	6.03	Human Orexin 2 Receptor Ca2+ Mobilization Assay: PFSK-1 cells endogenously expre...	-

Data from ChEMBL 36 via Core Engine