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Compound Detail

CHEMBL3691814

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O=C(c1cccc(F)c1-c1ncccn1)N1CC2CC(Oc3ccc(C(F)(F)F)cn3)C1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3691814
Phase Preclinical
Structure Type MOL
InChI Key HUKWIAXQBOHZIX-UHFFFAOYSA-N
5
Targets
48
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

458.4
MW (Da)
4.38
ALogP
5
HBA
0
HBD
68.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
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 -1.40

Activity Summary

Ki 48 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Orexin/Hypocretin receptor type 1
CHEMBL1075232
 Ki 8.4 8.1588 4.0 16
Orexin/Hypocretin receptor type 1
CHEMBL5113
 Ki 8.4 8.212 4.0 10
Unchecked
CHEMBL612545
 Ki 8.4 8.1867 4.0 6
Orexin receptor type 2
CHEMBL4792
 Ki 6.14 5.9936 725.0 14
Orexin receptor type 2
CHEMBL1275216
 Ki 6.12 5.975 767.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Orexin/Hypocretin receptor type 1 Ki = 4.0 nM 8.4 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 4.0 nM 8.4 Radioligand Binding Assay: Rat and Human Orexin 1 Receptor:Human Embryonic Kidne... -
Orexin/Hypocretin receptor type 1 Ki = 4.0 nM 8.4 Radioligand Binding Assay: Rat and Human Orexin 1 Receptor:Human Embryonic Kidne... -
Orexin/Hypocretin receptor type 1 Ki = 4.0 nM 8.4 Human Orexin 1 Receptor Ca2+ Mobilization Assay: CHO cells stably transfected wi... -
Unchecked Ki = 4.0 nM 8.4 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin/Hypocretin receptor type 1 Ki = 4.0 nM 8.4 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 4.0 nM 8.4 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 4.0 nM 8.4 Rat and Human Orexin 1 Receptor Radioligand Binding Studies: Human Embryonic Kid... -
Unchecked Ki = 5.0 nM 8.3 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
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 = 6.0 nM 8.22 Human Orexin 1 Receptor Ca2+ Mobilization Assay: CHO cells stably transfected wi... -
Unchecked Ki = 6.0 nM 8.22 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin/Hypocretin receptor type 1 Ki = 6.0 nM 8.22 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 6.0 nM 8.22 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 6.0 nM 8.22 Rat and Human Orexin 1 Receptor Radioligand Binding Studies: Human Embryonic Kid... -
Orexin/Hypocretin receptor type 1 Ki = 6.0 nM 8.22 Rat and Human Orexin 1 Receptor Radioligand Binding Studies: Human Embryonic Kid... -
Orexin/Hypocretin receptor type 1 Ki = 7.0 nM 8.15 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 7.0 nM 8.15 Rat and Human Orexin 1 Receptor Radioligand Binding Studies: Human Embryonic Kid... -
Orexin/Hypocretin receptor type 1 Ki = 8.0 nM 8.1 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 8.0 nM 8.1 Radioligand Binding Assay: Rat and Human Orexin 1 Receptor:Human Embryonic Kidne... -

Data from ChEMBL 36 via Core Engine