Compound Detail

CHEMBL3691818

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COc1cccc(-n2nccn2)c1C(=O)N1CC2CC(Oc3ccc(C(F)(F)F)cn3)C1C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3691818
Phase	Preclinical
Structure Type	MOL
InChI Key	XSMDMCQWMREAHT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

459.4

MW (Da)

3.37

ALogP

HBA

HBD

82.4

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H20F3N5O3
MW	459.43
Aromatic Rings	3
Heavy Atoms	33
NP-Likeness	-1.14

Activity Summary

Ki 21 meas. best 7.85

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Orexin/Hypocretin receptor type 1 CHEMBL1075232	Ki	7.85	7.7814	14.0	7
Orexin/Hypocretin receptor type 1 CHEMBL5113	Ki	7.62	7.444	24.0	5
Unchecked CHEMBL612545	Ki	7.4	7.4	40.0	2
Orexin receptor type 2 CHEMBL4792	Ki	6.68	6.6467	207.0	6
Orexin receptor type 2 CHEMBL1275216	Ki	6.64	6.64	229.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Orexin/Hypocretin receptor type 1	Ki	=	14.0	nM	7.85	Rat and Human Orexin 1 Receptor Radioligand Binding Studies: Human Embryonic Kid...	-
Orexin/Hypocretin receptor type 1	Ki	=	17.0	nM	7.77	Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr...	-
Orexin/Hypocretin receptor type 1	Ki	=	17.0	nM	7.77	Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr...	-
Orexin/Hypocretin receptor type 1	Ki	=	17.0	nM	7.77	Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr...	-
Orexin/Hypocretin receptor type 1	Ki	=	17.0	nM	7.77	Rat and Human Orexin 1 Receptor Radioligand Binding Studies: Human Embryonic Kid...	-
Orexin/Hypocretin receptor type 1	Ki	=	17.0	nM	7.77	Rat and Human Orexin 1 Receptor Radioligand Binding Studies: Human Embryonic Kid...	-
Orexin/Hypocretin receptor type 1	Ki	=	17.0	nM	7.77	Radioligand Binding Assay: Rat and Human Orexin 1 Receptor:Human Embryonic Kidne...	-
Orexin/Hypocretin receptor type 1	Ki	=	24.0	nM	7.62	Human Orexin 1 Receptor Ca2+ Mobilization Assay: CHO cells stably transfected wi...	-
Unchecked	Ki	=	40.0	nM	7.4	Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen...	-
Orexin/Hypocretin receptor type 1	Ki	=	40.0	nM	7.4	Radioligand Binding Assay: Rat and Human Orexin 1 Receptor:Human Embryonic Kidne...	-
Orexin/Hypocretin receptor type 1	Ki	=	40.0	nM	7.4	Human Orexin 1 Receptor Ca2+ Mobilization Assay: CHO cells stably transfected wi...	-
Orexin/Hypocretin receptor type 1	Ki	=	40.0	nM	7.4	Human Orexin 1 Receptor Ca2+ Mobilization Assay: CHO cells stably transfected wi...	-
Unchecked	Ki	=	40.0	nM	7.4	Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen...	-
Orexin/Hypocretin receptor type 1	Ki	=	40.0	nM	7.4	Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr...	-
Orexin receptor type 2	Ki	=	207.0	nM	6.68	Human Orexin 2 Receptor Ca2+ Mobilization Assay: PFSK-1 cells endogenously expre...	-
Orexin receptor type 2	Ki	=	229.0	nM	6.64	Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen...	-
Orexin receptor type 2	Ki	=	229.0	nM	6.64	Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen...	-
Orexin receptor type 2	Ki	=	229.0	nM	6.64	Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen...	-
Orexin receptor type 2	Ki	=	229.0	nM	6.64	Human Orexin 2 Receptor Ca2+ Mobilization Assay: PFSK-1 cells endogenously expre...	-
Orexin receptor type 2	Ki	=	229.0	nM	6.64	Human Orexin 2 Receptor Ca2+ Mobilization Assay: PFSK-1 cells endogenously expre...	-

Data from ChEMBL 36 via Core Engine