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Compound Detail

CHEMBL5793536

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O=C(c1ccccc1-n1nccn1)N1CC2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5793536
Phase Preclinical
Structure Type MOL
InChI Key JFYAXGLHJPVQAO-UHFFFAOYSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

443.4
MW (Da)
3.18
ALogP
7
HBA
1
HBD
88.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20F3N7O
MW 443.43
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.09

Activity Summary

Ki 12 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Orexin/Hypocretin receptor type 1
CHEMBL5113
 Ki 8.3 8.15 5.0 2
Unchecked
CHEMBL612545
 Ki 8.3 8.15 5.0 2
Orexin/Hypocretin receptor type 1
CHEMBL1075232
 Ki 8.1 8.01 8.0 4
Orexin receptor type 2
CHEMBL4792
 Ki 6.76 6.635 175.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 = 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 Rat and Human Orexin 1 Receptor Radioligand Binding Studies: Human Embryonic Kid... -
Unchecked Ki = 10.0 nM 8.0 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin/Hypocretin receptor type 1 Ki = 10.0 nM 8.0 Human Orexin 1 Receptor Ca2+ Mobilization Assay: CHO cells stably transfected wi... -
Orexin/Hypocretin receptor type 1 Ki = 12.0 nM 7.92 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 12.0 nM 7.92 Rat and Human Orexin 1 Receptor Radioligand Binding Studies: Human Embryonic Kid... -
Orexin receptor type 2 Ki = 175.0 nM 6.76 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin receptor type 2 Ki = 175.0 nM 6.76 Human Orexin 2 Receptor Ca2+ Mobilization Assay: PFSK-1 cells endogenously expre... -
Orexin receptor type 2 Ki = 307.0 nM 6.51 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin receptor type 2 Ki = 307.0 nM 6.51 Human Orexin 2 Receptor Ca2+ Mobilization Assay: PFSK-1 cells endogenously expre... -

Data from ChEMBL 36 via Core Engine